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/rep19-c9b2d7b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep19-c9b2d7b6/inputs/seq.fa: 1 curr_seq: _GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/rep19-c9b2d7b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep19-c9b2d7b6/inputs/seq.fa: 1 curr_seq: _GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/rep19-c9b2d7b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep19-c9b2d7b6/inputs/seq.fa: 1 curr_seq: _GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/rep19-c9b2d7b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep19-c9b2d7b6/inputs/seq.fa: 1 curr_seq: _GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/rep19-c9b2d7b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep19-c9b2d7b6/inputs/seq.fa: 1 curr_seq: _GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/rep19-c9b2d7b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep19-c9b2d7b6/inputs/seq.fa: 1 curr_seq: _GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/rep19-c9b2d7b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep19-c9b2d7b6/inputs/seq.fa: 1 curr_seq: _GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/rep19-c9b2d7b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep19-c9b2d7b6/inputs/seq.fa: 1 curr_seq: _GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/rep19-c9b2d7b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep19-c9b2d7b6/inputs/seq.fa: 1 curr_seq: _GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/rep19-c9b2d7b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep19-c9b2d7b6/inputs/seq.fa: 1 curr_seq: _GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGGCAAGGCCCAGUCCCGUGCAAGCCGGGACCGCCCCGGGGCGCGGCGCUCAUUCCUGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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: -245.260931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.260931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.260931 (E_RNA) where: Base-Base interactions energy: -3.635 where: short stacking energy: -3.635 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -245.260931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.260931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.260931 (E_RNA) where: Base-Base interactions energy: -3.635 where: short stacking energy: -3.635 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -245.260931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.260931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.260931 (E_RNA) where: Base-Base interactions energy: -3.635 where: short stacking energy: -3.635 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -245.260931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.260931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.260931 (E_RNA) where: Base-Base interactions energy: -3.635 where: short stacking energy: -3.635 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -245.260931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.260931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.260931 (E_RNA) where: Base-Base interactions energy: -3.635 where: short stacking energy: -3.635 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -245.260931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.260931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.260931 (E_RNA) where: Base-Base interactions energy: -3.635 where: short stacking energy: -3.635 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -245.260931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.260931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.260931 (E_RNA) where: Base-Base interactions energy: -3.635 where: short stacking energy: -3.635 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -245.260931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.260931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.260931 (E_RNA) where: Base-Base interactions energy: -3.635 where: short stacking energy: -3.635 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 1 Temperature: 1.300000 Total energy: -245.260931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.260931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.260931 (E_RNA) where: Base-Base interactions energy: -3.635 where: short stacking energy: -3.635 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -245.260931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.260931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.260931 (E_RNA) where: Base-Base interactions energy: -3.635 where: short stacking energy: -3.635 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -380.098206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.098206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.098206 (E_RNA) where: Base-Base interactions energy: -191.118 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.211 local terms energy: -188.769235 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -350.988091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.988091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.988091 (E_RNA) where: Base-Base interactions energy: -168.518 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.311 local terms energy: -182.158977 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -37.748 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: 2 Temperature: 1.000000 Total energy: -335.904343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.904343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.904343 (E_RNA) where: Base-Base interactions energy: -152.796 where: short stacking energy: -152.796 Base-Backbone interact. energy: 1.070 local terms energy: -184.178205 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -293.256347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.256347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.256347 (E_RNA) where: Base-Base interactions energy: -126.542 where: short stacking energy: -126.542 Base-Backbone interact. energy: -0.002 local terms energy: -166.712022 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -379.103196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.103196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.103196 (E_RNA) where: Base-Base interactions energy: -217.449 where: short stacking energy: -137.204 Base-Backbone interact. energy: 2.813 local terms energy: -164.466361 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -263.195401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.195401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.195401 (E_RNA) where: Base-Base interactions energy: -118.413 where: short stacking energy: -86.761 Base-Backbone interact. energy: -0.467 local terms energy: -144.315411 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -250.618483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.618483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.618483 (E_RNA) where: Base-Base interactions energy: -111.062 where: short stacking energy: -95.270 Base-Backbone interact. energy: -0.306 local terms energy: -139.249614 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -7.557 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: 2 Temperature: 1.250000 Total energy: -246.298682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.298682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.298682 (E_RNA) where: Base-Base interactions energy: -5.387 where: short stacking energy: -5.387 Base-Backbone interact. energy: -0.000 local terms energy: -240.911633 where: bonds (distance) C4'-P energy: -60.122 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -246.175227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.175227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.175227 (E_RNA) where: Base-Base interactions energy: -5.387 where: short stacking energy: -5.387 Base-Backbone interact. energy: -0.000 local terms energy: -240.788476 where: bonds (distance) C4'-P energy: -60.122 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -247.060212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.060212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.060212 (E_RNA) where: Base-Base interactions energy: -52.160 where: short stacking energy: -52.160 Base-Backbone interact. energy: -0.000 local terms energy: -194.900531 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -412.468777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.468777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.468777 (E_RNA) where: Base-Base interactions energy: -212.955 where: short stacking energy: -176.808 Base-Backbone interact. energy: -0.239 local terms energy: -199.274474 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -384.145203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.145203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.145203 (E_RNA) where: Base-Base interactions energy: -185.820 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.375 local terms energy: -197.950273 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -351.467972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.467972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.467972 (E_RNA) where: Base-Base interactions energy: -176.248 where: short stacking energy: -165.173 Base-Backbone interact. energy: 0.374 local terms energy: -175.594319 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -42.727 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -494.164174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.164174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.164174 (E_RNA) where: Base-Base interactions energy: -315.442 where: short stacking energy: -156.808 Base-Backbone interact. energy: -1.551 local terms energy: -177.170596 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -46.411 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -284.839770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.839770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.839770 (E_RNA) where: Base-Base interactions energy: -123.950 where: short stacking energy: -86.559 Base-Backbone interact. energy: -0.399 local terms energy: -160.490701 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -340.900780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.900780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.900780 (E_RNA) where: Base-Base interactions energy: -188.485 where: short stacking energy: -113.479 Base-Backbone interact. energy: -0.217 local terms energy: -152.199054 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -27.129 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -307.912968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.912968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.912968 (E_RNA) where: Base-Base interactions energy: -177.569 where: short stacking energy: -103.820 Base-Backbone interact. energy: -0.581 local terms energy: -129.763445 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -238.642661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.642661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.642661 (E_RNA) where: Base-Base interactions energy: -102.795 where: short stacking energy: -97.775 Base-Backbone interact. energy: -1.173 local terms energy: -134.674456 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -227.415091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.415091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.415091 (E_RNA) where: Base-Base interactions energy: -99.063 where: short stacking energy: -82.222 Base-Backbone interact. energy: -1.072 local terms energy: -127.279770 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -11.783 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -205.939186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.939186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.939186 (E_RNA) where: Base-Base interactions energy: -74.910 where: short stacking energy: -40.883 Base-Backbone interact. energy: -0.179 local terms energy: -130.849989 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: 1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -453.166891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.166891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.166891 (E_RNA) where: Base-Base interactions energy: -268.912 where: short stacking energy: -163.450 Base-Backbone interact. energy: 2.554 local terms energy: -186.809387 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -450.123300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.123300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.123300 (E_RNA) where: Base-Base interactions energy: -271.287 where: short stacking energy: -163.184 Base-Backbone interact. energy: 0.087 local terms energy: -178.923142 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -544.775173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.775173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.775173 (E_RNA) where: Base-Base interactions energy: -358.916 where: short stacking energy: -175.024 Base-Backbone interact. energy: -0.918 local terms energy: -184.940922 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -385.962329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.962329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.962329 (E_RNA) where: Base-Base interactions energy: -206.481 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.371 local terms energy: -179.109944 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -419.549904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.549904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.549904 (E_RNA) where: Base-Base interactions energy: -237.825 where: short stacking energy: -137.702 Base-Backbone interact. energy: -1.091 local terms energy: -180.634149 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -277.998133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.998133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.998133 (E_RNA) where: Base-Base interactions energy: -126.308 where: short stacking energy: -114.396 Base-Backbone interact. energy: -0.518 local terms energy: -151.172593 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -20.636 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -426.842591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.842591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.842591 (E_RNA) where: Base-Base interactions energy: -269.300 where: short stacking energy: -125.483 Base-Backbone interact. energy: -2.882 local terms energy: -154.661282 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -281.727234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.727234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.727234 (E_RNA) where: Base-Base interactions energy: -140.088 where: short stacking energy: -70.272 Base-Backbone interact. energy: -0.569 local terms energy: -141.070440 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -21.040 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -197.284373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.284373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.284373 (E_RNA) where: Base-Base interactions energy: -81.647 where: short stacking energy: -46.659 Base-Backbone interact. energy: 1.600 local terms energy: -117.237426 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -285.022853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.022853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.022853 (E_RNA) where: Base-Base interactions energy: -154.849 where: short stacking energy: -94.952 Base-Backbone interact. energy: -0.655 local terms energy: -129.518939 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -14.930 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -496.037789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.037789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.037789 (E_RNA) where: Base-Base interactions energy: -294.899 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.904 local terms energy: -200.234854 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -568.926220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.926220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.926220 (E_RNA) where: Base-Base interactions energy: -373.979 where: short stacking energy: -190.294 Base-Backbone interact. energy: 0.948 local terms energy: -195.895326 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -449.559174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.559174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.559174 (E_RNA) where: Base-Base interactions energy: -285.780 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.916 local terms energy: -162.863224 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -462.784451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.784451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.784451 (E_RNA) where: Base-Base interactions energy: -297.141 where: short stacking energy: -154.288 Base-Backbone interact. energy: -1.501 local terms energy: -164.142292 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -34.157 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -382.115865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.115865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.115865 (E_RNA) where: Base-Base interactions energy: -221.564 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.837 local terms energy: -159.714243 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -28.529 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -488.924162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.924162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.924162 (E_RNA) where: Base-Base interactions energy: -310.658 where: short stacking energy: -157.269 Base-Backbone interact. energy: 0.405 local terms energy: -178.671258 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -295.129233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.129233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.129233 (E_RNA) where: Base-Base interactions energy: -148.299 where: short stacking energy: -112.690 Base-Backbone interact. energy: -0.558 local terms energy: -146.272115 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -13.686 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: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -286.732118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.732118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.732118 (E_RNA) where: Base-Base interactions energy: -143.468 where: short stacking energy: -83.199 Base-Backbone interact. energy: -0.692 local terms energy: -142.572446 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -21.934 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -231.031588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.031588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.031588 (E_RNA) where: Base-Base interactions energy: -79.694 where: short stacking energy: -75.433 Base-Backbone interact. energy: -0.656 local terms energy: -150.681447 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -270.397119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.397119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.397119 (E_RNA) where: Base-Base interactions energy: -136.577 where: short stacking energy: -74.332 Base-Backbone interact. energy: -0.462 local terms energy: -133.358133 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -594.519085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.519085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519085 (E_RNA) where: Base-Base interactions energy: -380.834 where: short stacking energy: -195.477 Base-Backbone interact. energy: -1.080 local terms energy: -212.605778 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -466.145689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.145689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.145689 (E_RNA) where: Base-Base interactions energy: -278.118 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.066 local terms energy: -187.962127 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -32.695 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -474.150916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.150916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.150916 (E_RNA) where: Base-Base interactions energy: -290.241 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.905 local terms energy: -183.004601 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -438.653465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.653465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.653465 (E_RNA) where: Base-Base interactions energy: -271.394 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.556 local terms energy: -166.702833 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -23.007 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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -519.740965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.740965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.740965 (E_RNA) where: Base-Base interactions energy: -347.444 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.935 local terms energy: -171.361745 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -351.368524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.368524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.368524 (E_RNA) where: Base-Base interactions energy: -192.625 where: short stacking energy: -122.710 Base-Backbone interact. energy: -1.515 local terms energy: -157.228632 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -337.634302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.634302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.634302 (E_RNA) where: Base-Base interactions energy: -192.447 where: short stacking energy: -115.145 Base-Backbone interact. energy: -0.310 local terms energy: -144.877916 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.772 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: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -306.358536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.358536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.358536 (E_RNA) where: Base-Base interactions energy: -169.621 where: short stacking energy: -91.261 Base-Backbone interact. energy: 1.090 local terms energy: -137.827879 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -388.012591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.012591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.012591 (E_RNA) where: Base-Base interactions energy: -239.081 where: short stacking energy: -102.332 Base-Backbone interact. energy: -0.162 local terms energy: -148.769334 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -225.692290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.692290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.692290 (E_RNA) where: Base-Base interactions energy: -105.027 where: short stacking energy: -61.269 Base-Backbone interact. energy: -1.377 local terms energy: -119.288339 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -625.898233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.898233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.898233 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -195.769 Base-Backbone interact. energy: -0.845 local terms energy: -207.164112 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -507.465199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.465199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.465199 (E_RNA) where: Base-Base interactions energy: -313.385 where: short stacking energy: -177.052 Base-Backbone interact. energy: -0.444 local terms energy: -193.636549 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -43.432 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: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -490.396120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.396120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.396120 (E_RNA) where: Base-Base interactions energy: -304.539 where: short stacking energy: -151.777 Base-Backbone interact. energy: -1.273 local terms energy: -184.583596 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -42.686 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: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -575.720332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720332 (E_RNA) where: Base-Base interactions energy: -398.088 where: short stacking energy: -175.691 Base-Backbone interact. energy: 1.241 local terms energy: -178.873278 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -40.629 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: 7 Temperature: 1.100000 Total energy: -420.364656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.364656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.364656 (E_RNA) where: Base-Base interactions energy: -261.596 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.390 local terms energy: -158.378260 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -394.161320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.161320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.161320 (E_RNA) where: Base-Base interactions energy: -246.084 where: short stacking energy: -128.080 Base-Backbone interact. energy: 0.871 local terms energy: -148.948787 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -345.013730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.013730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.013730 (E_RNA) where: Base-Base interactions energy: -202.301 where: short stacking energy: -106.676 Base-Backbone interact. energy: -0.948 local terms energy: -141.764180 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -12.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -387.527726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.527726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.527726 (E_RNA) where: Base-Base interactions energy: -267.114 where: short stacking energy: -120.872 Base-Backbone interact. energy: 1.229 local terms energy: -121.642401 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -17.860 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: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -306.085109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.085109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.085109 (E_RNA) where: Base-Base interactions energy: -166.625 where: short stacking energy: -111.516 Base-Backbone interact. energy: -0.146 local terms energy: -139.313625 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -17.193 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -204.255936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.255936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.255936 (E_RNA) where: Base-Base interactions energy: -93.590 where: short stacking energy: -64.435 Base-Backbone interact. energy: 0.008 local terms energy: -110.674239 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: 3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -626.778642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.778642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.778642 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -189.383 Base-Backbone interact. energy: -0.301 local terms energy: -211.425904 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -520.126782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.126782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.126782 (E_RNA) where: Base-Base interactions energy: -323.209 where: short stacking energy: -173.537 Base-Backbone interact. energy: 0.507 local terms energy: -197.424678 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -44.163 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: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -642.690936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.690936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.690936 (E_RNA) where: Base-Base interactions energy: -451.731 where: short stacking energy: -197.319 Base-Backbone interact. energy: -0.170 local terms energy: -190.789709 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -498.440709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.440709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.440709 (E_RNA) where: Base-Base interactions energy: -330.626 where: short stacking energy: -131.457 Base-Backbone interact. energy: -2.114 local terms energy: -165.701003 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -483.569545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.569545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.569545 (E_RNA) where: Base-Base interactions energy: -326.000 where: short stacking energy: -158.302 Base-Backbone interact. energy: 0.739 local terms energy: -158.309222 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -27.935 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: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -362.144714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.144714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.144714 (E_RNA) where: Base-Base interactions energy: -209.196 where: short stacking energy: -117.425 Base-Backbone interact. energy: -0.092 local terms energy: -152.856703 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -376.121384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.121384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.121384 (E_RNA) where: Base-Base interactions energy: -248.807 where: short stacking energy: -137.144 Base-Backbone interact. energy: 0.159 local terms energy: -127.472600 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -21.590 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -343.595287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.595287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.595287 (E_RNA) where: Base-Base interactions energy: -201.876 where: short stacking energy: -106.474 Base-Backbone interact. energy: 1.445 local terms energy: -143.164247 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -303.452063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.452063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.452063 (E_RNA) where: Base-Base interactions energy: -183.547 where: short stacking energy: -101.891 Base-Backbone interact. energy: 2.571 local terms energy: -122.475589 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -255.839494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.839494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.839494 (E_RNA) where: Base-Base interactions energy: -119.916 where: short stacking energy: -75.316 Base-Backbone interact. energy: 1.849 local terms energy: -137.772928 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -635.202313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.202313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.202313 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -205.904 Base-Backbone interact. energy: -0.231 local terms energy: -206.100554 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -677.143215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.143215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.143215 (E_RNA) where: Base-Base interactions energy: -478.041 where: short stacking energy: -208.971 Base-Backbone interact. energy: 2.467 local terms energy: -201.569452 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -493.657430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.657430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.657430 (E_RNA) where: Base-Base interactions energy: -314.530 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.679 local terms energy: -178.449008 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -547.383588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.383588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383588 (E_RNA) where: Base-Base interactions energy: -368.973 where: short stacking energy: -171.155 Base-Backbone interact. energy: -2.142 local terms energy: -176.268860 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -493.577623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.577623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.577623 (E_RNA) where: Base-Base interactions energy: -327.131 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.582 local terms energy: -165.863787 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -432.462939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.462939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.462939 (E_RNA) where: Base-Base interactions energy: -280.106 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.905 local terms energy: -151.451767 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -375.732950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.732950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.732950 (E_RNA) where: Base-Base interactions energy: -215.565 where: short stacking energy: -116.386 Base-Backbone interact. energy: 1.756 local terms energy: -161.923282 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -336.302755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.302755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.302755 (E_RNA) where: Base-Base interactions energy: -184.472 where: short stacking energy: -98.690 Base-Backbone interact. energy: -0.481 local terms energy: -151.350001 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -16.857 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: 9 Temperature: 1.300000 Total energy: -290.934364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.934364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.934364 (E_RNA) where: Base-Base interactions energy: -171.436 where: short stacking energy: -85.234 Base-Backbone interact. energy: -0.951 local terms energy: -118.547115 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: 4.274 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -257.892960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.892960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.892960 (E_RNA) where: Base-Base interactions energy: -146.188 where: short stacking energy: -82.923 Base-Backbone interact. energy: -0.524 local terms energy: -111.181281 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -5.385 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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -698.197510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.197510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.197510 (E_RNA) where: Base-Base interactions energy: -483.764 where: short stacking energy: -212.103 Base-Backbone interact. energy: -0.236 local terms energy: -214.196779 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -54.802 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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -612.611792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.611792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.611792 (E_RNA) where: Base-Base interactions energy: -419.921 where: short stacking energy: -173.533 Base-Backbone interact. energy: -1.272 local terms energy: -191.419095 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -554.368034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.368034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.368034 (E_RNA) where: Base-Base interactions energy: -377.707 where: short stacking energy: -176.568 Base-Backbone interact. energy: -2.914 local terms energy: -173.746687 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -479.296422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.296422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.296422 (E_RNA) where: Base-Base interactions energy: -304.327 where: short stacking energy: -172.843 Base-Backbone interact. energy: -1.549 local terms energy: -173.419955 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -39.824 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: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -511.043224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.043224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.043224 (E_RNA) where: Base-Base interactions energy: -339.220 where: short stacking energy: -142.013 Base-Backbone interact. energy: 0.249 local terms energy: -172.072128 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -23.210 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: 10 Temperature: 1.150000 Total energy: -418.713922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.713922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.713922 (E_RNA) where: Base-Base interactions energy: -273.315 where: short stacking energy: -125.825 Base-Backbone interact. energy: -1.078 local terms energy: -144.321161 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -392.804008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.804008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.804008 (E_RNA) where: Base-Base interactions energy: -247.146 where: short stacking energy: -135.005 Base-Backbone interact. energy: -1.774 local terms energy: -143.883765 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -21.536 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: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -398.918733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.918733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.918733 (E_RNA) where: Base-Base interactions energy: -259.322 where: short stacking energy: -122.370 Base-Backbone interact. energy: 0.270 local terms energy: -139.866537 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -286.566102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.566102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.566102 (E_RNA) where: Base-Base interactions energy: -145.823 where: short stacking energy: -99.901 Base-Backbone interact. energy: 0.423 local terms energy: -141.166734 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -290.244127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.244127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.244127 (E_RNA) where: Base-Base interactions energy: -172.455 where: short stacking energy: -86.571 Base-Backbone interact. energy: -0.324 local terms energy: -117.465482 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -9.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -708.735781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.735781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.735781 (E_RNA) where: Base-Base interactions energy: -495.523 where: short stacking energy: -215.464 Base-Backbone interact. energy: -1.719 local terms energy: -211.493638 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -612.529664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.529664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.529664 (E_RNA) where: Base-Base interactions energy: -408.700 where: short stacking energy: -194.208 Base-Backbone interact. energy: -1.168 local terms energy: -202.661324 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -48.234 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: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -552.451433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.451433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.451433 (E_RNA) where: Base-Base interactions energy: -374.328 where: short stacking energy: -184.138 Base-Backbone interact. energy: -1.574 local terms energy: -176.550120 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -490.672159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.672159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.672159 (E_RNA) where: Base-Base interactions energy: -331.550 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.247 local terms energy: -158.874836 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -510.309236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.309236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.309236 (E_RNA) where: Base-Base interactions energy: -350.983 where: short stacking energy: -133.740 Base-Backbone interact. energy: 4.229 local terms energy: -163.555912 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -450.977208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.977208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.977208 (E_RNA) where: Base-Base interactions energy: -280.780 where: short stacking energy: -141.810 Base-Backbone interact. energy: 1.148 local terms energy: -171.345458 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -427.359061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.359061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.359061 (E_RNA) where: Base-Base interactions energy: -288.394 where: short stacking energy: -131.701 Base-Backbone interact. energy: 0.009 local terms energy: -138.973860 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -330.374798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.374798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.374798 (E_RNA) where: Base-Base interactions energy: -210.083 where: short stacking energy: -88.228 Base-Backbone interact. energy: -1.378 local terms energy: -118.914004 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -273.298099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.298099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.298099 (E_RNA) where: Base-Base interactions energy: -149.626 where: short stacking energy: -79.435 Base-Backbone interact. energy: 2.455 local terms energy: -126.126250 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -309.853280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.853280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.853280 (E_RNA) where: Base-Base interactions energy: -187.365 where: short stacking energy: -85.903 Base-Backbone interact. energy: -0.622 local terms energy: -121.866628 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -707.032368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.032368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.032368 (E_RNA) where: Base-Base interactions energy: -492.909 where: short stacking energy: -207.079 Base-Backbone interact. energy: -0.199 local terms energy: -213.923665 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -53.185 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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -601.240356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.240356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.240356 (E_RNA) where: Base-Base interactions energy: -395.815 where: short stacking energy: -185.741 Base-Backbone interact. energy: -0.324 local terms energy: -205.101395 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -47.582 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -590.795378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.795378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.795378 (E_RNA) where: Base-Base interactions energy: -388.583 where: short stacking energy: -193.317 Base-Backbone interact. energy: -0.889 local terms energy: -201.324243 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -43.645 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -513.658443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.658443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.658443 (E_RNA) where: Base-Base interactions energy: -351.188 where: short stacking energy: -163.340 Base-Backbone interact. energy: 0.521 local terms energy: -162.991427 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -570.673884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.673884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.673884 (E_RNA) where: Base-Base interactions energy: -386.874 where: short stacking energy: -168.426 Base-Backbone interact. energy: -1.108 local terms energy: -182.691684 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -37.663 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: 12 Temperature: 1.150000 Total energy: -439.767543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.767543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.767543 (E_RNA) where: Base-Base interactions energy: -289.461 where: short stacking energy: -124.607 Base-Backbone interact. energy: 3.093 local terms energy: -153.399575 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -14.469 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: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -522.179299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.179299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.179299 (E_RNA) where: Base-Base interactions energy: -344.092 where: short stacking energy: -138.991 Base-Backbone interact. energy: -1.914 local terms energy: -176.173564 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -323.088608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.088608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.088608 (E_RNA) where: Base-Base interactions energy: -192.784 where: short stacking energy: -111.171 Base-Backbone interact. energy: -0.639 local terms energy: -129.665595 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -12.045 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: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -360.865492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.865492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.865492 (E_RNA) where: Base-Base interactions energy: -209.873 where: short stacking energy: -122.897 Base-Backbone interact. energy: -0.479 local terms energy: -150.513906 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -223.890788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.890788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.890788 (E_RNA) where: Base-Base interactions energy: -110.521 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.619 local terms energy: -112.751163 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: 6.080 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: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -688.133155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.133155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.133155 (E_RNA) where: Base-Base interactions energy: -489.471 where: short stacking energy: -224.623 Base-Backbone interact. energy: -0.311 local terms energy: -198.350804 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -52.876 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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -617.451015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.451015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.451015 (E_RNA) where: Base-Base interactions energy: -425.481 where: short stacking energy: -200.894 Base-Backbone interact. energy: -1.510 local terms energy: -190.459369 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -604.263179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.263179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.263179 (E_RNA) where: Base-Base interactions energy: -405.028 where: short stacking energy: -194.944 Base-Backbone interact. energy: 0.391 local terms energy: -199.625777 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -608.392747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.392747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.392747 (E_RNA) where: Base-Base interactions energy: -414.924 where: short stacking energy: -187.049 Base-Backbone interact. energy: -1.915 local terms energy: -191.554569 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -514.402593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.402593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.402593 (E_RNA) where: Base-Base interactions energy: -349.813 where: short stacking energy: -169.438 Base-Backbone interact. energy: -2.329 local terms energy: -162.260553 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -535.056201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.056201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.056201 (E_RNA) where: Base-Base interactions energy: -364.331 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.043 local terms energy: -170.682186 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -406.921325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.921325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.921325 (E_RNA) where: Base-Base interactions energy: -265.377 where: short stacking energy: -127.817 Base-Backbone interact. energy: -0.642 local terms energy: -140.902734 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -13.890 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: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -354.975506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.975506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.975506 (E_RNA) where: Base-Base interactions energy: -197.016 where: short stacking energy: -111.059 Base-Backbone interact. energy: -0.344 local terms energy: -157.615643 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -305.483015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.483015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.483015 (E_RNA) where: Base-Base interactions energy: -176.297 where: short stacking energy: -89.816 Base-Backbone interact. energy: -0.583 local terms energy: -128.602466 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -261.124878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.124878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.124878 (E_RNA) where: Base-Base interactions energy: -140.669 where: short stacking energy: -70.838 Base-Backbone interact. energy: -1.990 local terms energy: -118.466200 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -694.597827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.597827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.597827 (E_RNA) where: Base-Base interactions energy: -476.390 where: short stacking energy: -201.858 Base-Backbone interact. energy: -0.585 local terms energy: -217.622388 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -51.703 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -622.789361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.789361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.789361 (E_RNA) where: Base-Base interactions energy: -426.156 where: short stacking energy: -183.122 Base-Backbone interact. energy: 1.760 local terms energy: -198.393176 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -614.354337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.354337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.354337 (E_RNA) where: Base-Base interactions energy: -416.195 where: short stacking energy: -210.578 Base-Backbone interact. energy: 1.461 local terms energy: -199.620264 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -51.245 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: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -571.862001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.862001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.862001 (E_RNA) where: Base-Base interactions energy: -376.968 where: short stacking energy: -173.466 Base-Backbone interact. energy: 1.885 local terms energy: -196.779019 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -584.178141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.178141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178141 (E_RNA) where: Base-Base interactions energy: -401.713 where: short stacking energy: -173.933 Base-Backbone interact. energy: -2.145 local terms energy: -180.320242 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -480.227668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.227668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.227668 (E_RNA) where: Base-Base interactions energy: -329.293 where: short stacking energy: -157.446 Base-Backbone interact. energy: -2.564 local terms energy: -148.371121 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -421.898437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.898437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.898437 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -122.580 Base-Backbone interact. energy: 0.803 local terms energy: -140.539019 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -16.530 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: 14 Temperature: 1.250000 Total energy: -370.845653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.845653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.845653 (E_RNA) where: Base-Base interactions energy: -212.409 where: short stacking energy: -107.471 Base-Backbone interact. energy: 0.359 local terms energy: -158.795629 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -22.491 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: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -305.367947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.367947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.367947 (E_RNA) where: Base-Base interactions energy: -178.049 where: short stacking energy: -76.039 Base-Backbone interact. energy: 1.526 local terms energy: -128.844607 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -312.474593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.474593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.474593 (E_RNA) where: Base-Base interactions energy: -189.655 where: short stacking energy: -102.401 Base-Backbone interact. energy: -1.052 local terms energy: -121.767889 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -681.568867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.568867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.568867 (E_RNA) where: Base-Base interactions energy: -472.379 where: short stacking energy: -193.155 Base-Backbone interact. energy: -1.782 local terms energy: -207.407460 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -55.254 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: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -642.255941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.255941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.255941 (E_RNA) where: Base-Base interactions energy: -448.251 where: short stacking energy: -202.673 Base-Backbone interact. energy: -1.945 local terms energy: -192.059053 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -43.636 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: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -657.647138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.647138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.647138 (E_RNA) where: Base-Base interactions energy: -454.126 where: short stacking energy: -216.878 Base-Backbone interact. energy: -0.217 local terms energy: -203.304033 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -573.081563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.081563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.081563 (E_RNA) where: Base-Base interactions energy: -387.549 where: short stacking energy: -192.128 Base-Backbone interact. energy: 0.319 local terms energy: -185.852160 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -553.972199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.972199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.972199 (E_RNA) where: Base-Base interactions energy: -364.573 where: short stacking energy: -173.909 Base-Backbone interact. energy: -0.516 local terms energy: -188.882751 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -492.256984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.256984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.256984 (E_RNA) where: Base-Base interactions energy: -335.436 where: short stacking energy: -145.879 Base-Backbone interact. energy: 0.763 local terms energy: -157.584424 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -26.519 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: 15 Temperature: 1.200000 Total energy: -445.096137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.096137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.096137 (E_RNA) where: Base-Base interactions energy: -290.158 where: short stacking energy: -134.769 Base-Backbone interact. energy: -0.687 local terms energy: -154.250470 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -367.097070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.097070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.097070 (E_RNA) where: Base-Base interactions energy: -217.408 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.503 local terms energy: -149.186223 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -25.729 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: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -342.600273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.600273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.600273 (E_RNA) where: Base-Base interactions energy: -206.144 where: short stacking energy: -119.720 Base-Backbone interact. energy: 1.512 local terms energy: -137.968247 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -298.152550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.152550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.152550 (E_RNA) where: Base-Base interactions energy: -183.551 where: short stacking energy: -88.340 Base-Backbone interact. energy: 0.941 local terms energy: -115.543025 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -10.216 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: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -690.223844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.223844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.223844 (E_RNA) where: Base-Base interactions energy: -478.772 where: short stacking energy: -208.470 Base-Backbone interact. energy: -0.708 local terms energy: -210.744068 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -56.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -635.722527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.722527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.722527 (E_RNA) where: Base-Base interactions energy: -435.379 where: short stacking energy: -200.675 Base-Backbone interact. energy: -0.818 local terms energy: -199.525787 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -641.092890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.092890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.092890 (E_RNA) where: Base-Base interactions energy: -438.254 where: short stacking energy: -188.708 Base-Backbone interact. energy: 0.125 local terms energy: -202.963534 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -55.194 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: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -562.000694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.000694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000694 (E_RNA) where: Base-Base interactions energy: -384.273 where: short stacking energy: -173.634 Base-Backbone interact. energy: -0.939 local terms energy: -176.788330 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -528.982286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.982286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.982286 (E_RNA) where: Base-Base interactions energy: -360.424 where: short stacking energy: -175.581 Base-Backbone interact. energy: -0.164 local terms energy: -168.394366 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -46.095 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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -474.813160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.813160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.813160 (E_RNA) where: Base-Base interactions energy: -310.463 where: short stacking energy: -125.872 Base-Backbone interact. energy: -2.014 local terms energy: -162.336703 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -25.445 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: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -450.115174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.115174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.115174 (E_RNA) where: Base-Base interactions energy: -289.740 where: short stacking energy: -131.306 Base-Backbone interact. energy: -0.870 local terms energy: -159.504706 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -375.114459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.114459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.114459 (E_RNA) where: Base-Base interactions energy: -239.728 where: short stacking energy: -130.039 Base-Backbone interact. energy: 0.351 local terms energy: -135.737439 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -379.543490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.543490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.543490 (E_RNA) where: Base-Base interactions energy: -249.858 where: short stacking energy: -112.369 Base-Backbone interact. energy: -0.928 local terms energy: -128.757344 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -341.564874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.564874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.564874 (E_RNA) where: Base-Base interactions energy: -206.905 where: short stacking energy: -97.405 Base-Backbone interact. energy: -0.848 local terms energy: -133.811260 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -689.796692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.796692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.796692 (E_RNA) where: Base-Base interactions energy: -471.381 where: short stacking energy: -210.722 Base-Backbone interact. energy: -0.651 local terms energy: -217.765316 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -57.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -640.847163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.847163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.847163 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -199.902 Base-Backbone interact. energy: 0.752 local terms energy: -204.838237 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -49.898 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: 17 Temperature: 1.000000 Total energy: -655.735135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.735135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.735135 (E_RNA) where: Base-Base interactions energy: -450.455 where: short stacking energy: -199.140 Base-Backbone interact. energy: -1.354 local terms energy: -203.926397 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -56.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -589.849402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.849402 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.795 local terms energy: -188.502690 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -557.186387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.186387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.186387 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -185.154 Base-Backbone interact. energy: 0.680 local terms energy: -180.940606 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -39.137 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: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -470.574139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.574139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.574139 (E_RNA) where: Base-Base interactions energy: -296.016 where: short stacking energy: -142.519 Base-Backbone interact. energy: 0.262 local terms energy: -174.820860 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -30.761 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: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -409.355287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.355287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.355287 (E_RNA) where: Base-Base interactions energy: -253.491 where: short stacking energy: -121.236 Base-Backbone interact. energy: -0.253 local terms energy: -155.611496 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -23.100 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -487.091423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.091423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.091423 (E_RNA) where: Base-Base interactions energy: -328.166 where: short stacking energy: -162.085 Base-Backbone interact. energy: -1.130 local terms energy: -157.795984 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -38.592 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: 17 Temperature: 1.300000 Total energy: -342.911523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.911523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.911523 (E_RNA) where: Base-Base interactions energy: -195.472 where: short stacking energy: -95.079 Base-Backbone interact. energy: -1.019 local terms energy: -146.420629 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -313.444481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.444481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.444481 (E_RNA) where: Base-Base interactions energy: -189.353 where: short stacking energy: -88.436 Base-Backbone interact. energy: 0.746 local terms energy: -124.838166 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -703.768420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.768420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.768420 (E_RNA) where: Base-Base interactions energy: -488.391 where: short stacking energy: -218.829 Base-Backbone interact. energy: -0.677 local terms energy: -214.700416 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -54.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -662.460062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.460062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.460062 (E_RNA) where: Base-Base interactions energy: -457.197 where: short stacking energy: -205.701 Base-Backbone interact. energy: 0.357 local terms energy: -205.620415 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -648.693017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.693017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.693017 (E_RNA) where: Base-Base interactions energy: -447.186 where: short stacking energy: -188.979 Base-Backbone interact. energy: -0.569 local terms energy: -200.938159 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -579.904185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.904185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.904185 (E_RNA) where: Base-Base interactions energy: -393.930 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.954 local terms energy: -185.020542 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -36.775 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: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -616.865670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.865670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.865670 (E_RNA) where: Base-Base interactions energy: -441.228 where: short stacking energy: -190.063 Base-Backbone interact. energy: -0.301 local terms energy: -175.337324 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -48.787 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: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -462.190231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.190231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.190231 (E_RNA) where: Base-Base interactions energy: -308.062 where: short stacking energy: -143.293 Base-Backbone interact. energy: -0.570 local terms energy: -153.558902 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -500.133603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.133603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.133603 (E_RNA) where: Base-Base interactions energy: -326.657 where: short stacking energy: -140.202 Base-Backbone interact. energy: -0.449 local terms energy: -173.027471 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -396.961436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.961436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.961436 (E_RNA) where: Base-Base interactions energy: -265.772 where: short stacking energy: -125.011 Base-Backbone interact. energy: 0.757 local terms energy: -131.946853 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -349.808931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.808931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.808931 (E_RNA) where: Base-Base interactions energy: -209.147 where: short stacking energy: -113.768 Base-Backbone interact. energy: -0.314 local terms energy: -140.348131 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -329.901929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.901929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.901929 (E_RNA) where: Base-Base interactions energy: -193.718 where: short stacking energy: -95.016 Base-Backbone interact. energy: -0.544 local terms energy: -135.639772 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -13.404 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: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -693.417103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.417103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.417103 (E_RNA) where: Base-Base interactions energy: -480.605 where: short stacking energy: -218.174 Base-Backbone interact. energy: -0.372 local terms energy: -212.440399 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -679.096947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.096947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.096947 (E_RNA) where: Base-Base interactions energy: -460.078 where: short stacking energy: -191.639 Base-Backbone interact. energy: -2.515 local terms energy: -216.503579 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -55.332 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -681.998437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.998437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.998437 (E_RNA) where: Base-Base interactions energy: -490.322 where: short stacking energy: -195.941 Base-Backbone interact. energy: -2.713 local terms energy: -188.963413 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -648.284635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.284635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.284635 (E_RNA) where: Base-Base interactions energy: -459.126 where: short stacking energy: -199.999 Base-Backbone interact. energy: -0.413 local terms energy: -188.745539 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -578.261816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.261816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.261816 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.850 local terms energy: -188.576067 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -43.644 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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -520.649882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.649882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.649882 (E_RNA) where: Base-Base interactions energy: -363.198 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.559 local terms energy: -156.892691 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -480.814985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.814985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.814985 (E_RNA) where: Base-Base interactions energy: -332.713 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.640 local terms energy: -147.461886 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -24.370 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: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -413.053386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.053386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.053386 (E_RNA) where: Base-Base interactions energy: -258.691 where: short stacking energy: -108.044 Base-Backbone interact. energy: -0.197 local terms energy: -154.165622 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -24.652 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: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -340.479767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.479767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.479767 (E_RNA) where: Base-Base interactions energy: -210.112 where: short stacking energy: -107.881 Base-Backbone interact. energy: -0.885 local terms energy: -129.482961 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -18.832 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: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -320.549351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.549351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.549351 (E_RNA) where: Base-Base interactions energy: -203.880 where: short stacking energy: -100.470 Base-Backbone interact. energy: -0.151 local terms energy: -116.518515 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -696.503678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.503678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.503678 (E_RNA) where: Base-Base interactions energy: -485.494 where: short stacking energy: -218.083 Base-Backbone interact. energy: -0.713 local terms energy: -210.297037 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -681.993864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.993864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.993864 (E_RNA) where: Base-Base interactions energy: -477.572 where: short stacking energy: -218.691 Base-Backbone interact. energy: -0.583 local terms energy: -203.838786 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -677.683173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.683173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.683173 (E_RNA) where: Base-Base interactions energy: -479.450 where: short stacking energy: -218.486 Base-Backbone interact. energy: -2.015 local terms energy: -196.218071 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -651.076237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.076237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.076237 (E_RNA) where: Base-Base interactions energy: -436.275 where: short stacking energy: -199.750 Base-Backbone interact. energy: -0.500 local terms energy: -214.300425 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -51.589 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: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -578.528821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.528821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.528821 (E_RNA) where: Base-Base interactions energy: -393.285 where: short stacking energy: -172.787 Base-Backbone interact. energy: -1.913 local terms energy: -183.330887 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -511.570425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.570425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.570425 (E_RNA) where: Base-Base interactions energy: -331.331 where: short stacking energy: -153.119 Base-Backbone interact. energy: -1.326 local terms energy: -178.913282 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -29.080 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: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -442.938455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.938455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.938455 (E_RNA) where: Base-Base interactions energy: -284.600 where: short stacking energy: -107.057 Base-Backbone interact. energy: -1.948 local terms energy: -156.390329 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -397.768528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.768528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.768528 (E_RNA) where: Base-Base interactions energy: -247.482 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.747 local terms energy: -149.539908 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -333.003568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.003568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.003568 (E_RNA) where: Base-Base interactions energy: -184.698 where: short stacking energy: -89.144 Base-Backbone interact. energy: -0.277 local terms energy: -148.028478 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -337.232979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.232979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.232979 (E_RNA) where: Base-Base interactions energy: -208.643 where: short stacking energy: -109.737 Base-Backbone interact. energy: 7.047 local terms energy: -135.637787 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -704.772233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.772233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.772233 (E_RNA) where: Base-Base interactions energy: -506.454 where: short stacking energy: -226.755 Base-Backbone interact. energy: 1.007 local terms energy: -199.324877 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -54.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -677.568296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.568296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.568296 (E_RNA) where: Base-Base interactions energy: -474.685 where: short stacking energy: -195.284 Base-Backbone interact. energy: 4.712 local terms energy: -207.594728 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -679.448547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.448547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.448547 (E_RNA) where: Base-Base interactions energy: -469.063 where: short stacking energy: -208.934 Base-Backbone interact. energy: -1.789 local terms energy: -208.596828 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -58.086 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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -645.259440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.259440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.259440 (E_RNA) where: Base-Base interactions energy: -448.557 where: short stacking energy: -207.142 Base-Backbone interact. energy: -0.219 local terms energy: -196.482640 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -50.312 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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -597.578670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.578670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.578670 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -182.495 Base-Backbone interact. energy: -1.280 local terms energy: -172.838569 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -45.076 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: 21 Temperature: 1.150000 Total energy: -492.817661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.817661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.817661 (E_RNA) where: Base-Base interactions energy: -327.637 where: short stacking energy: -150.828 Base-Backbone interact. energy: -1.179 local terms energy: -164.002337 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -34.162 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: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -426.684439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.684439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.684439 (E_RNA) where: Base-Base interactions energy: -266.481 where: short stacking energy: -131.423 Base-Backbone interact. energy: 2.092 local terms energy: -162.294710 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -29.822 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: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -382.557137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.557137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.557137 (E_RNA) where: Base-Base interactions energy: -248.127 where: short stacking energy: -114.402 Base-Backbone interact. energy: -0.768 local terms energy: -133.662807 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -22.508 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: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -323.957117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.957117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.957117 (E_RNA) where: Base-Base interactions energy: -172.110 where: short stacking energy: -91.889 Base-Backbone interact. energy: -0.332 local terms energy: -151.515122 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -330.990189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.990189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.990189 (E_RNA) where: Base-Base interactions energy: -205.599 where: short stacking energy: -103.179 Base-Backbone interact. energy: -0.285 local terms energy: -125.106640 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -694.655890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.655890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.655890 (E_RNA) where: Base-Base interactions energy: -490.475 where: short stacking energy: -205.394 Base-Backbone interact. energy: 0.177 local terms energy: -204.358130 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -690.981622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.981622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.981622 (E_RNA) where: Base-Base interactions energy: -484.026 where: short stacking energy: -203.991 Base-Backbone interact. energy: -0.354 local terms energy: -206.602188 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -55.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -677.168286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.168286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.168286 (E_RNA) where: Base-Base interactions energy: -473.456 where: short stacking energy: -204.177 Base-Backbone interact. energy: -0.096 local terms energy: -203.616260 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -641.693694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.693694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.693694 (E_RNA) where: Base-Base interactions energy: -448.489 where: short stacking energy: -198.506 Base-Backbone interact. energy: -0.125 local terms energy: -193.079708 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -608.542892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.542892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.542892 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -187.129 Base-Backbone interact. energy: -0.907 local terms energy: -176.763080 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -480.127641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.127641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.127641 (E_RNA) where: Base-Base interactions energy: -312.346 where: short stacking energy: -140.133 Base-Backbone interact. energy: -1.202 local terms energy: -166.579687 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -430.155182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.155182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.155182 (E_RNA) where: Base-Base interactions energy: -257.675 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.339 local terms energy: -172.141122 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -431.873313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.873313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.873313 (E_RNA) where: Base-Base interactions energy: -264.232 where: short stacking energy: -118.047 Base-Backbone interact. energy: -1.066 local terms energy: -166.574987 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -387.559141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.559141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.559141 (E_RNA) where: Base-Base interactions energy: -243.540 where: short stacking energy: -115.444 Base-Backbone interact. energy: 2.790 local terms energy: -146.808814 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -22.670 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: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -312.982601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.982601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.982601 (E_RNA) where: Base-Base interactions energy: -187.166 where: short stacking energy: -117.117 Base-Backbone interact. energy: -0.899 local terms energy: -124.916970 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -696.790377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.790377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.790377 (E_RNA) where: Base-Base interactions energy: -506.133 where: short stacking energy: -201.986 Base-Backbone interact. energy: 2.734 local terms energy: -193.391464 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -681.166258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.166258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.166258 (E_RNA) where: Base-Base interactions energy: -478.931 where: short stacking energy: -216.844 Base-Backbone interact. energy: -0.085 local terms energy: -202.150392 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -674.015023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.015023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.015023 (E_RNA) where: Base-Base interactions energy: -471.437 where: short stacking energy: -211.477 Base-Backbone interact. energy: 5.937 local terms energy: -208.515961 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -52.013 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -616.539166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.539166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.539166 (E_RNA) where: Base-Base interactions energy: -421.586 where: short stacking energy: -187.759 Base-Backbone interact. energy: 0.210 local terms energy: -195.163610 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -641.353655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.353655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.353655 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -193.629 Base-Backbone interact. energy: 0.455 local terms energy: -201.689718 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -52.334 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: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -498.941390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.941390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.941390 (E_RNA) where: Base-Base interactions energy: -337.114 where: short stacking energy: -134.124 Base-Backbone interact. energy: -1.233 local terms energy: -160.594453 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.003 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: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -427.894375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.894375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.894375 (E_RNA) where: Base-Base interactions energy: -273.155 where: short stacking energy: -141.263 Base-Backbone interact. energy: -1.466 local terms energy: -153.273452 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -504.797336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.797336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.797336 (E_RNA) where: Base-Base interactions energy: -351.377 where: short stacking energy: -153.953 Base-Backbone interact. energy: -0.610 local terms energy: -152.810011 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -34.538 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: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -395.761532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.761532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.761532 (E_RNA) where: Base-Base interactions energy: -259.989 where: short stacking energy: -115.530 Base-Backbone interact. energy: 5.683 local terms energy: -141.455870 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -309.362542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.362542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.362542 (E_RNA) where: Base-Base interactions energy: -168.513 where: short stacking energy: -98.749 Base-Backbone interact. energy: -0.800 local terms energy: -140.049539 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -685.268926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.268926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.268926 (E_RNA) where: Base-Base interactions energy: -475.443 where: short stacking energy: -215.668 Base-Backbone interact. energy: -0.071 local terms energy: -209.754833 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -53.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -684.103691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.103691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.103691 (E_RNA) where: Base-Base interactions energy: -483.125 where: short stacking energy: -196.772 Base-Backbone interact. energy: -0.660 local terms energy: -200.318351 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -679.988036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.988036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.988036 (E_RNA) where: Base-Base interactions energy: -468.444 where: short stacking energy: -202.263 Base-Backbone interact. energy: 0.463 local terms energy: -212.007066 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -53.013 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: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -602.232947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.232947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.232947 (E_RNA) where: Base-Base interactions energy: -410.738 where: short stacking energy: -179.530 Base-Backbone interact. energy: -0.626 local terms energy: -190.868662 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -614.431577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.431577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.431577 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -199.667 Base-Backbone interact. energy: -0.199 local terms energy: -180.422772 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -46.311 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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -560.451177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.451177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.451177 (E_RNA) where: Base-Base interactions energy: -389.981 where: short stacking energy: -168.084 Base-Backbone interact. energy: -1.924 local terms energy: -168.545598 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -28.878 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: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -528.860183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.860183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.860183 (E_RNA) where: Base-Base interactions energy: -373.958 where: short stacking energy: -150.259 Base-Backbone interact. energy: -1.011 local terms energy: -153.891253 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -398.650850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.650850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.650850 (E_RNA) where: Base-Base interactions energy: -261.094 where: short stacking energy: -125.022 Base-Backbone interact. energy: -1.308 local terms energy: -136.248878 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -416.561841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.561841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.561841 (E_RNA) where: Base-Base interactions energy: -286.760 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.434 local terms energy: -129.367868 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -295.143998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.143998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.143998 (E_RNA) where: Base-Base interactions energy: -167.444 where: short stacking energy: -99.640 Base-Backbone interact. energy: 1.253 local terms energy: -128.953146 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -687.958159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.958159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.958159 (E_RNA) where: Base-Base interactions energy: -463.303 where: short stacking energy: -210.298 Base-Backbone interact. energy: -0.650 local terms energy: -224.005770 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -57.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -686.848465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.848465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.848465 (E_RNA) where: Base-Base interactions energy: -495.364 where: short stacking energy: -204.741 Base-Backbone interact. energy: -0.653 local terms energy: -190.831915 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -685.930554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.930554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.930554 (E_RNA) where: Base-Base interactions energy: -493.904 where: short stacking energy: -197.159 Base-Backbone interact. energy: -0.629 local terms energy: -191.398137 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -664.271227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.271227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.271227 (E_RNA) where: Base-Base interactions energy: -458.965 where: short stacking energy: -201.178 Base-Backbone interact. energy: -1.134 local terms energy: -204.172738 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -54.410 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: 25 Temperature: 1.100000 Total energy: -586.544999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.544999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544999 (E_RNA) where: Base-Base interactions energy: -406.180 where: short stacking energy: -176.757 Base-Backbone interact. energy: 0.265 local terms energy: -180.630012 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -554.634853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.634853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.634853 (E_RNA) where: Base-Base interactions energy: -394.155 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.893 local terms energy: -159.587013 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -509.088512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.088512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.088512 (E_RNA) where: Base-Base interactions energy: -340.726 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.814 local terms energy: -167.548098 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -25.272 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: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -458.047254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.047254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.047254 (E_RNA) where: Base-Base interactions energy: -299.593 where: short stacking energy: -142.154 Base-Backbone interact. energy: -0.475 local terms energy: -157.979637 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -33.741 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: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -378.116504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.116504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.116504 (E_RNA) where: Base-Base interactions energy: -235.965 where: short stacking energy: -101.085 Base-Backbone interact. energy: -0.625 local terms energy: -141.527030 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -300.552272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.552272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.552272 (E_RNA) where: Base-Base interactions energy: -167.976 where: short stacking energy: -89.154 Base-Backbone interact. energy: -0.116 local terms energy: -132.460165 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -713.915203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.915203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.915203 (E_RNA) where: Base-Base interactions energy: -497.696 where: short stacking energy: -197.686 Base-Backbone interact. energy: 0.440 local terms energy: -216.659471 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -56.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -701.044160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.044160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.044160 (E_RNA) where: Base-Base interactions energy: -507.571 where: short stacking energy: -198.227 Base-Backbone interact. energy: -2.058 local terms energy: -191.415338 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -692.737385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.737385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.737385 (E_RNA) where: Base-Base interactions energy: -496.475 where: short stacking energy: -199.084 Base-Backbone interact. energy: -2.097 local terms energy: -194.165087 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -660.869799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.869799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.869799 (E_RNA) where: Base-Base interactions energy: -467.866 where: short stacking energy: -195.034 Base-Backbone interact. energy: -1.062 local terms energy: -191.941107 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -605.653169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.653169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.653169 (E_RNA) where: Base-Base interactions energy: -409.210 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.326 local terms energy: -196.117799 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -574.198510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.198510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.198510 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.929 local terms energy: -171.395658 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -437.646345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.646345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.646345 (E_RNA) where: Base-Base interactions energy: -271.975 where: short stacking energy: -125.292 Base-Backbone interact. energy: -0.225 local terms energy: -165.447009 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -450.916820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.916820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.916820 (E_RNA) where: Base-Base interactions energy: -290.201 where: short stacking energy: -137.538 Base-Backbone interact. energy: 1.145 local terms energy: -161.861416 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -380.760269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.760269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.760269 (E_RNA) where: Base-Base interactions energy: -235.080 where: short stacking energy: -104.647 Base-Backbone interact. energy: -2.454 local terms energy: -143.225809 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -296.860268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.860268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.860268 (E_RNA) where: Base-Base interactions energy: -186.438 where: short stacking energy: -114.407 Base-Backbone interact. energy: -0.956 local terms energy: -109.466075 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -16.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -725.186042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.186042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.186042 (E_RNA) where: Base-Base interactions energy: -527.935 where: short stacking energy: -214.061 Base-Backbone interact. energy: 2.192 local terms energy: -199.443346 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -55.133 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: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -710.377744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.377744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.377744 (E_RNA) where: Base-Base interactions energy: -498.895 where: short stacking energy: -201.568 Base-Backbone interact. energy: -1.858 local terms energy: -209.624552 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -660.776431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.776431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.776431 (E_RNA) where: Base-Base interactions energy: -478.966 where: short stacking energy: -206.360 Base-Backbone interact. energy: -1.103 local terms energy: -180.707742 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -651.558021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.558021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.558021 (E_RNA) where: Base-Base interactions energy: -459.152 where: short stacking energy: -193.789 Base-Backbone interact. energy: -0.459 local terms energy: -191.946695 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -50.614 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: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -606.750613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.750613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.750613 (E_RNA) where: Base-Base interactions energy: -425.614 where: short stacking energy: -168.448 Base-Backbone interact. energy: -1.137 local terms energy: -179.999085 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -46.003 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: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -563.048361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.048361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.048361 (E_RNA) where: Base-Base interactions energy: -381.003 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.609 local terms energy: -181.436725 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -32.562 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: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -437.099176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.099176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.099176 (E_RNA) where: Base-Base interactions energy: -270.564 where: short stacking energy: -138.943 Base-Backbone interact. energy: -0.827 local terms energy: -165.708331 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -440.423220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.423220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.423220 (E_RNA) where: Base-Base interactions energy: -286.308 where: short stacking energy: -131.882 Base-Backbone interact. energy: -1.086 local terms energy: -153.029340 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -377.906280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.906280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.906280 (E_RNA) where: Base-Base interactions energy: -243.022 where: short stacking energy: -116.978 Base-Backbone interact. energy: -0.630 local terms energy: -134.254410 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -18.355 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: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -302.457633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.457633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.457633 (E_RNA) where: Base-Base interactions energy: -170.172 where: short stacking energy: -93.626 Base-Backbone interact. energy: -0.155 local terms energy: -132.130120 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -12.021 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: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -730.953269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.953269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.953269 (E_RNA) where: Base-Base interactions energy: -509.948 where: short stacking energy: -213.429 Base-Backbone interact. energy: 3.491 local terms energy: -224.496150 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -55.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -705.273672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.273672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.273672 (E_RNA) where: Base-Base interactions energy: -499.216 where: short stacking energy: -221.696 Base-Backbone interact. energy: -0.524 local terms energy: -205.534075 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -689.232139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.232139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.232139 (E_RNA) where: Base-Base interactions energy: -495.651 where: short stacking energy: -211.877 Base-Backbone interact. energy: 0.158 local terms energy: -193.738795 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.137 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -643.513952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.513952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.513952 (E_RNA) where: Base-Base interactions energy: -465.491 where: short stacking energy: -188.905 Base-Backbone interact. energy: -0.595 local terms energy: -177.428792 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -616.005377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.005377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.005377 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -158.600 Base-Backbone interact. energy: -1.606 local terms energy: -194.250201 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -558.863130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.863130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.863130 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.667 local terms energy: -170.683908 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -32.032 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -448.081030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.081030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.081030 (E_RNA) where: Base-Base interactions energy: -291.050 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.761 local terms energy: -156.270593 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.898 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: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -446.208131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.208131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.208131 (E_RNA) where: Base-Base interactions energy: -289.738 where: short stacking energy: -146.833 Base-Backbone interact. energy: -0.910 local terms energy: -155.559703 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -310.447209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.447209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.447209 (E_RNA) where: Base-Base interactions energy: -178.315 where: short stacking energy: -92.159 Base-Backbone interact. energy: -2.371 local terms energy: -129.761117 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -362.646197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.646197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.646197 (E_RNA) where: Base-Base interactions energy: -226.186 where: short stacking energy: -90.689 Base-Backbone interact. energy: 0.304 local terms energy: -136.763623 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -12.606 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: 29 Temperature: 0.900000 Total energy: -729.664954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.664954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.664954 (E_RNA) where: Base-Base interactions energy: -516.593 where: short stacking energy: -201.437 Base-Backbone interact. energy: -0.434 local terms energy: -212.637533 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -696.136962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.136962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.136962 (E_RNA) where: Base-Base interactions energy: -491.584 where: short stacking energy: -212.387 Base-Backbone interact. energy: 3.373 local terms energy: -207.925347 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -707.322440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.322440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.322440 (E_RNA) where: Base-Base interactions energy: -492.733 where: short stacking energy: -223.061 Base-Backbone interact. energy: 1.811 local terms energy: -216.400530 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -623.673650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.673650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.673650 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -195.554 Base-Backbone interact. energy: -0.733 local terms energy: -187.372690 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -633.247916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.247916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.247916 (E_RNA) where: Base-Base interactions energy: -455.276 where: short stacking energy: -172.343 Base-Backbone interact. energy: -1.477 local terms energy: -176.495363 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -48.298 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: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -521.582603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.582603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.582603 (E_RNA) where: Base-Base interactions energy: -352.927 where: short stacking energy: -149.879 Base-Backbone interact. energy: -1.401 local terms energy: -167.254435 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -444.542287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.542287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.542287 (E_RNA) where: Base-Base interactions energy: -289.299 where: short stacking energy: -150.414 Base-Backbone interact. energy: 0.560 local terms energy: -155.803398 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.984 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: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -451.048111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.048111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.048111 (E_RNA) where: Base-Base interactions energy: -319.255 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.486 local terms energy: -131.307449 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -27.044 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: 29 Temperature: 1.300000 Total energy: -312.757028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.757028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.757028 (E_RNA) where: Base-Base interactions energy: -168.419 where: short stacking energy: -87.759 Base-Backbone interact. energy: -0.560 local terms energy: -143.777742 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -375.427799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.427799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.427799 (E_RNA) where: Base-Base interactions energy: -231.685 where: short stacking energy: -115.967 Base-Backbone interact. energy: 0.428 local terms energy: -144.170154 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -728.722843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.722843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.722843 (E_RNA) where: Base-Base interactions energy: -516.358 where: short stacking energy: -207.325 Base-Backbone interact. energy: -1.706 local terms energy: -210.658180 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -700.057882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.057882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.057882 (E_RNA) where: Base-Base interactions energy: -484.959 where: short stacking energy: -204.831 Base-Backbone interact. energy: -1.118 local terms energy: -213.980789 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -52.419 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: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -713.737305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.737305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.737305 (E_RNA) where: Base-Base interactions energy: -503.323 where: short stacking energy: -236.141 Base-Backbone interact. energy: -0.552 local terms energy: -209.861933 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -59.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -632.528923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.528923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.528923 (E_RNA) where: Base-Base interactions energy: -442.029 where: short stacking energy: -182.883 Base-Backbone interact. energy: -0.556 local terms energy: -189.944032 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -51.558 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: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -628.460199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.460199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.460199 (E_RNA) where: Base-Base interactions energy: -452.185 where: short stacking energy: -173.250 Base-Backbone interact. energy: 0.933 local terms energy: -177.208171 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -39.230 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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -521.652376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.652376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.652376 (E_RNA) where: Base-Base interactions energy: -346.735 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.205 local terms energy: -174.711733 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -445.602075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.602075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.602075 (E_RNA) where: Base-Base interactions energy: -284.176 where: short stacking energy: -134.032 Base-Backbone interact. energy: -0.980 local terms energy: -160.446035 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -29.065 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -443.399293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.399293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.399293 (E_RNA) where: Base-Base interactions energy: -285.517 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.402 local terms energy: -157.480677 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -369.038699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.038699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.038699 (E_RNA) where: Base-Base interactions energy: -236.994 where: short stacking energy: -110.541 Base-Backbone interact. energy: 2.306 local terms energy: -134.351409 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -13.018 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: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -301.227980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.227980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.227980 (E_RNA) where: Base-Base interactions energy: -171.932 where: short stacking energy: -94.823 Base-Backbone interact. energy: -0.272 local terms energy: -129.024678 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -730.478835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.478835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.478835 (E_RNA) where: Base-Base interactions energy: -528.085 where: short stacking energy: -208.550 Base-Backbone interact. energy: 1.963 local terms energy: -204.356996 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -706.254422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.254422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.254422 (E_RNA) where: Base-Base interactions energy: -491.402 where: short stacking energy: -207.352 Base-Backbone interact. energy: -0.573 local terms energy: -214.279557 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -56.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -671.721919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.721919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.721919 (E_RNA) where: Base-Base interactions energy: -454.873 where: short stacking energy: -206.053 Base-Backbone interact. energy: -0.645 local terms energy: -216.203830 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -54.190 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: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -655.756328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.756328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.756328 (E_RNA) where: Base-Base interactions energy: -447.889 where: short stacking energy: -199.826 Base-Backbone interact. energy: 0.751 local terms energy: -208.618825 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -615.220629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.220629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.220629 (E_RNA) where: Base-Base interactions energy: -446.886 where: short stacking energy: -179.455 Base-Backbone interact. energy: 0.834 local terms energy: -169.168830 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -495.430754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.430754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.430754 (E_RNA) where: Base-Base interactions energy: -344.469 where: short stacking energy: -151.490 Base-Backbone interact. energy: -1.151 local terms energy: -149.809924 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -447.155305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.155305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.155305 (E_RNA) where: Base-Base interactions energy: -281.565 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.407 local terms energy: -165.183338 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -16.776 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: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -430.209082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.209082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.209082 (E_RNA) where: Base-Base interactions energy: -277.256 where: short stacking energy: -126.319 Base-Backbone interact. energy: 2.066 local terms energy: -155.019682 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -384.932416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.932416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.932416 (E_RNA) where: Base-Base interactions energy: -235.001 where: short stacking energy: -112.849 Base-Backbone interact. energy: 2.025 local terms energy: -151.957169 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -328.819899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.819899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.819899 (E_RNA) where: Base-Base interactions energy: -193.088 where: short stacking energy: -74.962 Base-Backbone interact. energy: 0.954 local terms energy: -136.685699 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -9.792 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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -743.301092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.301092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.301092 (E_RNA) where: Base-Base interactions energy: -520.344 where: short stacking energy: -230.956 Base-Backbone interact. energy: -0.605 local terms energy: -222.352647 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -731.829550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.829550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.829550 (E_RNA) where: Base-Base interactions energy: -524.879 where: short stacking energy: -208.865 Base-Backbone interact. energy: -0.010 local terms energy: -206.940548 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -659.240273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.240273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.240273 (E_RNA) where: Base-Base interactions energy: -456.446 where: short stacking energy: -195.151 Base-Backbone interact. energy: -0.310 local terms energy: -202.484542 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -49.629 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -651.555457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.555457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.555457 (E_RNA) where: Base-Base interactions energy: -464.718 where: short stacking energy: -202.759 Base-Backbone interact. energy: -0.159 local terms energy: -186.678647 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -607.345316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.345316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.345316 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -174.761 Base-Backbone interact. energy: -1.207 local terms energy: -173.893862 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -47.026 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: 32 Temperature: 1.150000 Total energy: -502.475585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.475585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.475585 (E_RNA) where: Base-Base interactions energy: -343.571 where: short stacking energy: -150.501 Base-Backbone interact. energy: -1.029 local terms energy: -157.875907 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -24.983 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: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -474.591769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.591769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.591769 (E_RNA) where: Base-Base interactions energy: -312.692 where: short stacking energy: -142.223 Base-Backbone interact. energy: -0.478 local terms energy: -161.422011 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -425.768387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.768387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.768387 (E_RNA) where: Base-Base interactions energy: -276.621 where: short stacking energy: -127.302 Base-Backbone interact. energy: 2.627 local terms energy: -151.774457 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -342.425937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.425937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.425937 (E_RNA) where: Base-Base interactions energy: -206.456 where: short stacking energy: -99.877 Base-Backbone interact. energy: -0.544 local terms energy: -135.425228 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -380.907342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.907342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.907342 (E_RNA) where: Base-Base interactions energy: -228.270 where: short stacking energy: -115.490 Base-Backbone interact. energy: -1.317 local terms energy: -151.319535 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -20.916 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: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -741.112638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.112638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.112638 (E_RNA) where: Base-Base interactions energy: -520.567 where: short stacking energy: -221.584 Base-Backbone interact. energy: -0.686 local terms energy: -219.859479 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -714.596695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.596695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.596695 (E_RNA) where: Base-Base interactions energy: -519.353 where: short stacking energy: -204.570 Base-Backbone interact. energy: -1.518 local terms energy: -193.725846 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -675.560847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.560847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.560847 (E_RNA) where: Base-Base interactions energy: -455.583 where: short stacking energy: -194.645 Base-Backbone interact. energy: -0.996 local terms energy: -218.981460 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -649.160871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.160871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.160871 (E_RNA) where: Base-Base interactions energy: -448.421 where: short stacking energy: -208.914 Base-Backbone interact. energy: -0.377 local terms energy: -200.362588 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -630.715180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.715180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.715180 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -194.870 Base-Backbone interact. energy: -1.862 local terms energy: -189.605543 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -45.658 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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -497.524866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.524866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.524866 (E_RNA) where: Base-Base interactions energy: -325.189 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.079 local terms energy: -172.256814 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -41.879 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: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -502.682224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.682224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.682224 (E_RNA) where: Base-Base interactions energy: -338.938 where: short stacking energy: -140.899 Base-Backbone interact. energy: -0.402 local terms energy: -163.342218 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -451.795838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.795838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.795838 (E_RNA) where: Base-Base interactions energy: -304.035 where: short stacking energy: -137.834 Base-Backbone interact. energy: 0.731 local terms energy: -148.491017 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -29.292 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: 33 Temperature: 1.300000 Total energy: -390.722239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.722239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.722239 (E_RNA) where: Base-Base interactions energy: -264.268 where: short stacking energy: -116.237 Base-Backbone interact. energy: 5.631 local terms energy: -132.085215 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -375.884805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.884805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.884805 (E_RNA) where: Base-Base interactions energy: -246.739 where: short stacking energy: -123.038 Base-Backbone interact. energy: 0.930 local terms energy: -130.076427 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -735.511351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.511351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.511351 (E_RNA) where: Base-Base interactions energy: -501.837 where: short stacking energy: -231.817 Base-Backbone interact. energy: -0.514 local terms energy: -233.160936 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -63.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -726.977140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.977140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.977140 (E_RNA) where: Base-Base interactions energy: -515.962 where: short stacking energy: -217.671 Base-Backbone interact. energy: 1.393 local terms energy: -212.408293 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -57.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -685.474952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.474952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.474952 (E_RNA) where: Base-Base interactions energy: -472.447 where: short stacking energy: -200.741 Base-Backbone interact. energy: -1.638 local terms energy: -211.390353 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -55.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -662.783388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.783388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.783388 (E_RNA) where: Base-Base interactions energy: -474.717 where: short stacking energy: -186.832 Base-Backbone interact. energy: -1.501 local terms energy: -186.565498 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -46.308 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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -632.107544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.107544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.107544 (E_RNA) where: Base-Base interactions energy: -446.242 where: short stacking energy: -175.771 Base-Backbone interact. energy: -0.533 local terms energy: -185.332917 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -46.185 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: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -508.609693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.609693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.609693 (E_RNA) where: Base-Base interactions energy: -323.819 where: short stacking energy: -165.453 Base-Backbone interact. energy: 0.362 local terms energy: -185.151831 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -517.757290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.757290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.757290 (E_RNA) where: Base-Base interactions energy: -370.460 where: short stacking energy: -141.808 Base-Backbone interact. energy: 0.998 local terms energy: -148.294553 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -475.573014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.573014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.573014 (E_RNA) where: Base-Base interactions energy: -315.509 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.059 local terms energy: -160.005046 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -368.815937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.815937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.815937 (E_RNA) where: Base-Base interactions energy: -227.977 where: short stacking energy: -96.481 Base-Backbone interact. energy: 3.901 local terms energy: -144.740295 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -8.183 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: 34 Temperature: 1.350000 Total energy: -370.402286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.402286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.402286 (E_RNA) where: Base-Base interactions energy: -225.289 where: short stacking energy: -118.374 Base-Backbone interact. energy: -1.060 local terms energy: -144.053264 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -729.932786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.932786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.932786 (E_RNA) where: Base-Base interactions energy: -511.648 where: short stacking energy: -230.654 Base-Backbone interact. energy: -0.659 local terms energy: -217.625572 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -64.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -695.878810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.878810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.878810 (E_RNA) where: Base-Base interactions energy: -484.499 where: short stacking energy: -215.072 Base-Backbone interact. energy: -1.196 local terms energy: -210.183791 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -62.501 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: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -700.904235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.904235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.904235 (E_RNA) where: Base-Base interactions energy: -511.179 where: short stacking energy: -210.512 Base-Backbone interact. energy: -0.702 local terms energy: -189.022932 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -638.573912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.573912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.573912 (E_RNA) where: Base-Base interactions energy: -450.928 where: short stacking energy: -188.028 Base-Backbone interact. energy: -1.188 local terms energy: -186.457666 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -665.187895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.187895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.187895 (E_RNA) where: Base-Base interactions energy: -475.403 where: short stacking energy: -209.613 Base-Backbone interact. energy: 0.514 local terms energy: -190.299481 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -44.230 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: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -518.654491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.654491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.654491 (E_RNA) where: Base-Base interactions energy: -362.895 where: short stacking energy: -151.722 Base-Backbone interact. energy: -1.167 local terms energy: -154.592737 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -479.728367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.728367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.728367 (E_RNA) where: Base-Base interactions energy: -311.612 where: short stacking energy: -153.591 Base-Backbone interact. energy: 0.187 local terms energy: -168.303309 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -411.549679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.549679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.549679 (E_RNA) where: Base-Base interactions energy: -263.152 where: short stacking energy: -129.591 Base-Backbone interact. energy: -1.822 local terms energy: -146.575867 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -470.738528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.738528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.738528 (E_RNA) where: Base-Base interactions energy: -335.843 where: short stacking energy: -144.266 Base-Backbone interact. energy: 1.934 local terms energy: -136.830262 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -19.728 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: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -356.084757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.084757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.084757 (E_RNA) where: Base-Base interactions energy: -219.760 where: short stacking energy: -98.610 Base-Backbone interact. energy: 2.111 local terms energy: -138.435412 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -730.856856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.856856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.856856 (E_RNA) where: Base-Base interactions energy: -514.168 where: short stacking energy: -225.835 Base-Backbone interact. energy: -0.887 local terms energy: -215.802175 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -59.188 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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -699.236462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.236462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.236462 (E_RNA) where: Base-Base interactions energy: -488.559 where: short stacking energy: -213.457 Base-Backbone interact. energy: -2.683 local terms energy: -207.994574 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -57.419 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: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -705.767924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.767924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.767924 (E_RNA) where: Base-Base interactions energy: -486.915 where: short stacking energy: -216.844 Base-Backbone interact. energy: 3.741 local terms energy: -222.594268 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -632.122720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.122720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.122720 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -198.584 Base-Backbone interact. energy: -0.538 local terms energy: -202.145236 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -46.439 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -694.498835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.498835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.498835 (E_RNA) where: Base-Base interactions energy: -487.877 where: short stacking energy: -210.602 Base-Backbone interact. energy: -0.498 local terms energy: -206.124307 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -56.609 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: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -541.188265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.188265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.188265 (E_RNA) where: Base-Base interactions energy: -360.306 where: short stacking energy: -148.930 Base-Backbone interact. energy: 0.176 local terms energy: -181.058237 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -484.292576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.292576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.292576 (E_RNA) where: Base-Base interactions energy: -328.290 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.832 local terms energy: -155.170577 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -29.351 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: 36 Temperature: 1.250000 Total energy: -420.318026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.318026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.318026 (E_RNA) where: Base-Base interactions energy: -269.018 where: short stacking energy: -144.684 Base-Backbone interact. energy: -0.671 local terms energy: -150.629854 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -474.569975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.569975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.569975 (E_RNA) where: Base-Base interactions energy: -306.922 where: short stacking energy: -140.752 Base-Backbone interact. energy: 0.396 local terms energy: -168.044010 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -21.086 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: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -373.624055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.624055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.624055 (E_RNA) where: Base-Base interactions energy: -241.016 where: short stacking energy: -115.545 Base-Backbone interact. energy: 0.869 local terms energy: -133.476962 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -728.276147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.276147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.276147 (E_RNA) where: Base-Base interactions energy: -501.533 where: short stacking energy: -215.040 Base-Backbone interact. energy: -0.743 local terms energy: -225.999842 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -714.304866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.304866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.304866 (E_RNA) where: Base-Base interactions energy: -507.533 where: short stacking energy: -220.528 Base-Backbone interact. energy: -0.522 local terms energy: -206.249998 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -684.837386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.837386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.837386 (E_RNA) where: Base-Base interactions energy: -476.640 where: short stacking energy: -191.482 Base-Backbone interact. energy: -1.163 local terms energy: -207.034850 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -62.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -696.646956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.646956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.646956 (E_RNA) where: Base-Base interactions energy: -495.983 where: short stacking energy: -211.378 Base-Backbone interact. energy: -0.343 local terms energy: -200.320706 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -51.322 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -602.070710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.070710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.070710 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -169.129 Base-Backbone interact. energy: 1.221 local terms energy: -175.565133 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -538.449092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.449092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.449092 (E_RNA) where: Base-Base interactions energy: -367.550 where: short stacking energy: -167.521 Base-Backbone interact. energy: 1.290 local terms energy: -172.188682 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -40.732 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: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -478.307654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.307654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.307654 (E_RNA) where: Base-Base interactions energy: -318.235 where: short stacking energy: -151.422 Base-Backbone interact. energy: -0.445 local terms energy: -159.627770 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -26.022 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: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -511.036008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.036008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.036008 (E_RNA) where: Base-Base interactions energy: -346.161 where: short stacking energy: -155.819 Base-Backbone interact. energy: -1.500 local terms energy: -163.375312 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -32.603 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: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -385.459975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.459975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.459975 (E_RNA) where: Base-Base interactions energy: -239.479 where: short stacking energy: -97.804 Base-Backbone interact. energy: 0.380 local terms energy: -146.361568 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -20.770 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: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -362.025730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.025730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.025730 (E_RNA) where: Base-Base interactions energy: -231.820 where: short stacking energy: -103.867 Base-Backbone interact. energy: -0.555 local terms energy: -129.650308 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -14.898 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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -722.263296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.263296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.263296 (E_RNA) where: Base-Base interactions energy: -502.586 where: short stacking energy: -220.311 Base-Backbone interact. energy: -0.732 local terms energy: -218.945067 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -727.823216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.823216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.823216 (E_RNA) where: Base-Base interactions energy: -508.032 where: short stacking energy: -226.607 Base-Backbone interact. energy: 1.366 local terms energy: -221.156735 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -57.032 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: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -666.706942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.706942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.706942 (E_RNA) where: Base-Base interactions energy: -466.928 where: short stacking energy: -199.006 Base-Backbone interact. energy: -1.813 local terms energy: -197.966609 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -705.204791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.204791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.204791 (E_RNA) where: Base-Base interactions energy: -501.823 where: short stacking energy: -208.006 Base-Backbone interact. energy: -0.290 local terms energy: -203.091961 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -58.373 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -649.592310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.592310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.592310 (E_RNA) where: Base-Base interactions energy: -460.490 where: short stacking energy: -187.598 Base-Backbone interact. energy: -2.237 local terms energy: -186.865474 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -518.981924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.981924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.981924 (E_RNA) where: Base-Base interactions energy: -367.305 where: short stacking energy: -160.891 Base-Backbone interact. energy: -1.598 local terms energy: -150.079177 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -521.362072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.362072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.362072 (E_RNA) where: Base-Base interactions energy: -359.803 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.660 local terms energy: -160.898972 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -30.132 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: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -500.028991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.028991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.028991 (E_RNA) where: Base-Base interactions energy: -342.753 where: short stacking energy: -153.531 Base-Backbone interact. energy: 0.916 local terms energy: -158.192192 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -377.680669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.680669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.680669 (E_RNA) where: Base-Base interactions energy: -244.248 where: short stacking energy: -115.627 Base-Backbone interact. energy: 0.001 local terms energy: -133.433683 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -16.194 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: 38 Temperature: 1.350000 Total energy: -385.968505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.968505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.968505 (E_RNA) where: Base-Base interactions energy: -245.055 where: short stacking energy: -100.138 Base-Backbone interact. energy: -0.480 local terms energy: -140.434459 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -723.257407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.257407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.257407 (E_RNA) where: Base-Base interactions energy: -496.340 where: short stacking energy: -210.917 Base-Backbone interact. energy: -0.816 local terms energy: -226.100752 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -58.449 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: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -717.348014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.348014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.348014 (E_RNA) where: Base-Base interactions energy: -503.813 where: short stacking energy: -221.716 Base-Backbone interact. energy: -1.102 local terms energy: -212.432459 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -57.828 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: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -685.066842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.066842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.066842 (E_RNA) where: Base-Base interactions energy: -475.725 where: short stacking energy: -199.764 Base-Backbone interact. energy: -1.981 local terms energy: -207.360895 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -681.272241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.272241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.272241 (E_RNA) where: Base-Base interactions energy: -486.735 where: short stacking energy: -196.876 Base-Backbone interact. energy: -0.469 local terms energy: -194.067857 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -50.193 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: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -583.428365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.428365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.428365 (E_RNA) where: Base-Base interactions energy: -422.633 where: short stacking energy: -169.594 Base-Backbone interact. energy: 0.977 local terms energy: -161.772202 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -526.248519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.248519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.248519 (E_RNA) where: Base-Base interactions energy: -349.412 where: short stacking energy: -163.018 Base-Backbone interact. energy: -1.089 local terms energy: -175.746965 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -32.584 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: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -450.333230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.333230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.333230 (E_RNA) where: Base-Base interactions energy: -293.323 where: short stacking energy: -130.833 Base-Backbone interact. energy: 1.333 local terms energy: -158.342861 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -517.520828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.520828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.520828 (E_RNA) where: Base-Base interactions energy: -362.182 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.577 local terms energy: -154.761819 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -39.694 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: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -376.980168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.980168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.980168 (E_RNA) where: Base-Base interactions energy: -241.135 where: short stacking energy: -103.685 Base-Backbone interact. energy: -1.582 local terms energy: -134.263192 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -401.520920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.520920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.520920 (E_RNA) where: Base-Base interactions energy: -259.754 where: short stacking energy: -107.820 Base-Backbone interact. energy: -0.869 local terms energy: -140.897684 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -717.206848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.206848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.206848 (E_RNA) where: Base-Base interactions energy: -499.668 where: short stacking energy: -207.888 Base-Backbone interact. energy: -0.636 local terms energy: -216.903106 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -707.953414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.953414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.953414 (E_RNA) where: Base-Base interactions energy: -499.635 where: short stacking energy: -210.766 Base-Backbone interact. energy: -1.554 local terms energy: -206.764794 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -725.638061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.638061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.638061 (E_RNA) where: Base-Base interactions energy: -525.361 where: short stacking energy: -210.333 Base-Backbone interact. energy: -0.130 local terms energy: -200.147347 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -56.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -659.745431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.745431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.745431 (E_RNA) where: Base-Base interactions energy: -457.233 where: short stacking energy: -191.826 Base-Backbone interact. energy: -0.672 local terms energy: -201.840643 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -52.744 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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -549.240818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.240818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.240818 (E_RNA) where: Base-Base interactions energy: -370.408 where: short stacking energy: -172.404 Base-Backbone interact. energy: 2.694 local terms energy: -181.526326 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -583.058886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.058886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.058886 (E_RNA) where: Base-Base interactions energy: -413.812 where: short stacking energy: -165.752 Base-Backbone interact. energy: -2.015 local terms energy: -167.231584 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -514.294841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.294841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.294841 (E_RNA) where: Base-Base interactions energy: -355.493 where: short stacking energy: -156.492 Base-Backbone interact. energy: 2.510 local terms energy: -161.311533 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -411.792480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.792480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.792480 (E_RNA) where: Base-Base interactions energy: -268.012 where: short stacking energy: -129.642 Base-Backbone interact. energy: -0.921 local terms energy: -142.858873 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -23.073 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -432.343249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.343249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.343249 (E_RNA) where: Base-Base interactions energy: -279.855 where: short stacking energy: -144.203 Base-Backbone interact. energy: 0.978 local terms energy: -153.466101 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -369.027453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.027453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.027453 (E_RNA) where: Base-Base interactions energy: -235.753 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.889 local terms energy: -132.385157 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -20.969 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: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -724.879493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.879493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.879493 (E_RNA) where: Base-Base interactions energy: -505.761 where: short stacking energy: -236.254 Base-Backbone interact. energy: -1.334 local terms energy: -217.785296 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -57.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -743.100528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.100528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.100528 (E_RNA) where: Base-Base interactions energy: -542.624 where: short stacking energy: -221.404 Base-Backbone interact. energy: -0.274 local terms energy: -200.201864 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -56.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -688.148723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.148723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.148723 (E_RNA) where: Base-Base interactions energy: -480.766 where: short stacking energy: -210.533 Base-Backbone interact. energy: 0.539 local terms energy: -207.921217 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -59.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -668.276738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.276738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.276738 (E_RNA) where: Base-Base interactions energy: -474.735 where: short stacking energy: -199.602 Base-Backbone interact. energy: -1.382 local terms energy: -192.159774 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -540.028379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.028379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.028379 (E_RNA) where: Base-Base interactions energy: -360.773 where: short stacking energy: -148.951 Base-Backbone interact. energy: -1.662 local terms energy: -177.593026 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -559.624480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.624480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.624480 (E_RNA) where: Base-Base interactions energy: -376.339 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.626 local terms energy: -182.659379 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -567.345577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.345577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.345577 (E_RNA) where: Base-Base interactions energy: -393.777 where: short stacking energy: -170.900 Base-Backbone interact. energy: 0.386 local terms energy: -173.954843 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -466.499850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.499850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.499850 (E_RNA) where: Base-Base interactions energy: -311.207 where: short stacking energy: -154.231 Base-Backbone interact. energy: 1.117 local terms energy: -156.410022 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -32.186 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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -386.127839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.127839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.127839 (E_RNA) where: Base-Base interactions energy: -251.212 where: short stacking energy: -112.673 Base-Backbone interact. energy: -0.654 local terms energy: -134.262268 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -394.438651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.438651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.438651 (E_RNA) where: Base-Base interactions energy: -267.775 where: short stacking energy: -111.023 Base-Backbone interact. energy: 0.865 local terms energy: -127.528713 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -12.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -777.460077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.460077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.460077 (E_RNA) where: Base-Base interactions energy: -550.390 where: short stacking energy: -235.559 Base-Backbone interact. energy: -1.834 local terms energy: -225.236333 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -64.363 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: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -695.933237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.933237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.933237 (E_RNA) where: Base-Base interactions energy: -475.831 where: short stacking energy: -216.076 Base-Backbone interact. energy: 0.565 local terms energy: -220.667132 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -61.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -694.602620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.602620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.602620 (E_RNA) where: Base-Base interactions energy: -487.981 where: short stacking energy: -210.351 Base-Backbone interact. energy: 1.915 local terms energy: -208.536223 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -58.116 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: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -631.745662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.745662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.745662 (E_RNA) where: Base-Base interactions energy: -431.538 where: short stacking energy: -186.794 Base-Backbone interact. energy: -1.931 local terms energy: -198.276303 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -45.251 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -596.227304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.227304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227304 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -181.814 Base-Backbone interact. energy: -0.358 local terms energy: -179.259129 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -39.983 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -534.186611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.186611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.186611 (E_RNA) where: Base-Base interactions energy: -369.582 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.933 local terms energy: -163.671504 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -548.675054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.675054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.675054 (E_RNA) where: Base-Base interactions energy: -378.467 where: short stacking energy: -156.597 Base-Backbone interact. energy: -2.400 local terms energy: -167.807756 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -36.042 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: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -470.360918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.360918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.360918 (E_RNA) where: Base-Base interactions energy: -312.071 where: short stacking energy: -140.311 Base-Backbone interact. energy: -0.314 local terms energy: -157.975477 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -423.118256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.118256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.118256 (E_RNA) where: Base-Base interactions energy: -297.368 where: short stacking energy: -137.739 Base-Backbone interact. energy: -0.117 local terms energy: -125.633069 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -338.451061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.451061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.451061 (E_RNA) where: Base-Base interactions energy: -199.175 where: short stacking energy: -95.749 Base-Backbone interact. energy: -0.283 local terms energy: -138.993403 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -754.574604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.574604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.574604 (E_RNA) where: Base-Base interactions energy: -533.618 where: short stacking energy: -211.681 Base-Backbone interact. energy: -0.547 local terms energy: -220.408907 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -60.263 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: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -718.995923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.995923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.995923 (E_RNA) where: Base-Base interactions energy: -512.669 where: short stacking energy: -208.420 Base-Backbone interact. energy: 1.441 local terms energy: -207.768161 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -54.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -692.916884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.916884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.916884 (E_RNA) where: Base-Base interactions energy: -499.481 where: short stacking energy: -210.869 Base-Backbone interact. energy: 0.745 local terms energy: -194.181220 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -624.858673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.858673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.858673 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -200.277 Base-Backbone interact. energy: -0.529 local terms energy: -197.464427 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -49.834 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: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -623.457019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.457019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.457019 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -182.674 Base-Backbone interact. energy: -1.439 local terms energy: -191.094238 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -543.533703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.533703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.533703 (E_RNA) where: Base-Base interactions energy: -395.690 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.646 local terms energy: -147.196858 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -549.204157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.204157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.204157 (E_RNA) where: Base-Base interactions energy: -387.381 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.191 local terms energy: -161.632457 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -505.626784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.626784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.626784 (E_RNA) where: Base-Base interactions energy: -338.532 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.638 local terms energy: -166.456344 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -27.367 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: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -446.382149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.382149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.382149 (E_RNA) where: Base-Base interactions energy: -298.235 where: short stacking energy: -128.923 Base-Backbone interact. energy: -0.885 local terms energy: -147.262014 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -398.900605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.900605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.900605 (E_RNA) where: Base-Base interactions energy: -239.539 where: short stacking energy: -128.344 Base-Backbone interact. energy: 2.371 local terms energy: -161.732692 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -739.627292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.627292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.627292 (E_RNA) where: Base-Base interactions energy: -524.809 where: short stacking energy: -213.442 Base-Backbone interact. energy: -1.501 local terms energy: -213.317965 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -57.448 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -752.581577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.581577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.581577 (E_RNA) where: Base-Base interactions energy: -527.617 where: short stacking energy: -227.875 Base-Backbone interact. energy: -0.104 local terms energy: -224.860474 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -66.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -693.665162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.665162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.665162 (E_RNA) where: Base-Base interactions energy: -483.299 where: short stacking energy: -204.958 Base-Backbone interact. energy: -1.275 local terms energy: -209.091186 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -56.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -638.363514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.363514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.363514 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -195.987 Base-Backbone interact. energy: -1.954 local terms energy: -192.699804 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -631.284038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.284038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.284038 (E_RNA) where: Base-Base interactions energy: -450.985 where: short stacking energy: -182.607 Base-Backbone interact. energy: -1.303 local terms energy: -178.996330 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -568.738818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.738818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.738818 (E_RNA) where: Base-Base interactions energy: -375.804 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.418 local terms energy: -192.516301 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -43.716 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: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -531.171009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.171009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.171009 (E_RNA) where: Base-Base interactions energy: -369.462 where: short stacking energy: -143.051 Base-Backbone interact. energy: -0.567 local terms energy: -161.142615 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -31.725 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -538.821275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.821275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.821275 (E_RNA) where: Base-Base interactions energy: -359.091 where: short stacking energy: -159.047 Base-Backbone interact. energy: 1.144 local terms energy: -180.873989 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -441.607677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.607677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.607677 (E_RNA) where: Base-Base interactions energy: -292.618 where: short stacking energy: -142.075 Base-Backbone interact. energy: -1.554 local terms energy: -147.436282 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -362.071890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.071890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.071890 (E_RNA) where: Base-Base interactions energy: -220.363 where: short stacking energy: -88.523 Base-Backbone interact. energy: 1.911 local terms energy: -143.619552 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -19.647 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: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -742.650594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.650594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.650594 (E_RNA) where: Base-Base interactions energy: -531.283 where: short stacking energy: -222.491 Base-Backbone interact. energy: 0.220 local terms energy: -211.588468 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -52.818 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: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -764.162719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.162719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.162719 (E_RNA) where: Base-Base interactions energy: -539.071 where: short stacking energy: -209.423 Base-Backbone interact. energy: -0.485 local terms energy: -224.606338 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -676.407710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.407710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.407710 (E_RNA) where: Base-Base interactions energy: -476.328 where: short stacking energy: -207.971 Base-Backbone interact. energy: -0.823 local terms energy: -199.256848 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -48.346 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: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -630.144629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.144629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.144629 (E_RNA) where: Base-Base interactions energy: -430.061 where: short stacking energy: -189.910 Base-Backbone interact. energy: -0.399 local terms energy: -199.684810 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.943 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: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -632.423997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.423997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.423997 (E_RNA) where: Base-Base interactions energy: -452.326 where: short stacking energy: -184.291 Base-Backbone interact. energy: -1.895 local terms energy: -178.203222 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -565.335245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.335245 (E_RNA) where: Base-Base interactions energy: -384.301 where: short stacking energy: -184.084 Base-Backbone interact. energy: 0.935 local terms energy: -181.969080 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -520.388381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.388381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.388381 (E_RNA) where: Base-Base interactions energy: -363.390 where: short stacking energy: -150.139 Base-Backbone interact. energy: 0.276 local terms energy: -157.274785 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -515.374757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.374757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.374757 (E_RNA) where: Base-Base interactions energy: -365.000 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.618 local terms energy: -149.756463 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -26.042 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -439.557651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.557651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.557651 (E_RNA) where: Base-Base interactions energy: -297.298 where: short stacking energy: -117.561 Base-Backbone interact. energy: -0.858 local terms energy: -141.402034 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -12.814 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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -362.107285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.107285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.107285 (E_RNA) where: Base-Base interactions energy: -214.267 where: short stacking energy: -102.039 Base-Backbone interact. energy: 0.656 local terms energy: -148.495929 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -14.899 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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -774.574387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.574387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.574387 (E_RNA) where: Base-Base interactions energy: -542.758 where: short stacking energy: -232.693 Base-Backbone interact. energy: -0.121 local terms energy: -231.695482 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -731.678508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.678508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.678508 (E_RNA) where: Base-Base interactions energy: -509.032 where: short stacking energy: -222.078 Base-Backbone interact. energy: -1.385 local terms energy: -221.261935 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -60.117 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: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -648.758077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.758077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.758077 (E_RNA) where: Base-Base interactions energy: -457.337 where: short stacking energy: -213.751 Base-Backbone interact. energy: -0.166 local terms energy: -191.255407 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -661.847956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.847956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.847956 (E_RNA) where: Base-Base interactions energy: -458.600 where: short stacking energy: -205.480 Base-Backbone interact. energy: 1.847 local terms energy: -205.094699 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -50.356 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: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -641.927503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.927503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.927503 (E_RNA) where: Base-Base interactions energy: -449.035 where: short stacking energy: -186.802 Base-Backbone interact. energy: -0.349 local terms energy: -192.543615 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -562.161681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.161681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.161681 (E_RNA) where: Base-Base interactions energy: -375.647 where: short stacking energy: -175.680 Base-Backbone interact. energy: -0.627 local terms energy: -185.888596 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -542.038294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.038294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.038294 (E_RNA) where: Base-Base interactions energy: -366.789 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.527 local terms energy: -174.722152 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -33.384 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: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -481.511139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.511139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.511139 (E_RNA) where: Base-Base interactions energy: -325.897 where: short stacking energy: -125.722 Base-Backbone interact. energy: -0.243 local terms energy: -155.370843 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -26.031 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: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -490.204126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.204126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.204126 (E_RNA) where: Base-Base interactions energy: -336.068 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.779 local terms energy: -153.356770 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -370.466372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.466372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.466372 (E_RNA) where: Base-Base interactions energy: -230.117 where: short stacking energy: -113.628 Base-Backbone interact. energy: -0.236 local terms energy: -140.113282 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -775.567853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.567853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.567853 (E_RNA) where: Base-Base interactions energy: -574.135 where: short stacking energy: -236.240 Base-Backbone interact. energy: -0.042 local terms energy: -201.390956 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -65.737 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: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -715.532752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.532752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.532752 (E_RNA) where: Base-Base interactions energy: -509.598 where: short stacking energy: -220.683 Base-Backbone interact. energy: 1.921 local terms energy: -207.855802 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -59.672 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -651.653301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.653301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.653301 (E_RNA) where: Base-Base interactions energy: -457.418 where: short stacking energy: -203.596 Base-Backbone interact. energy: -0.573 local terms energy: -193.662686 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -658.352003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.352003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.352003 (E_RNA) where: Base-Base interactions energy: -461.237 where: short stacking energy: -192.489 Base-Backbone interact. energy: -0.957 local terms energy: -196.157796 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -621.573242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.573242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.573242 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -201.280 Base-Backbone interact. energy: -0.424 local terms energy: -179.823211 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -46.605 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: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -567.641509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.641509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641509 (E_RNA) where: Base-Base interactions energy: -391.426 where: short stacking energy: -174.513 Base-Backbone interact. energy: -0.093 local terms energy: -176.122341 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -548.833321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.833321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.833321 (E_RNA) where: Base-Base interactions energy: -374.133 where: short stacking energy: -176.581 Base-Backbone interact. energy: -0.103 local terms energy: -174.597619 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -36.022 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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -514.936823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.936823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.936823 (E_RNA) where: Base-Base interactions energy: -364.311 where: short stacking energy: -155.219 Base-Backbone interact. energy: -1.326 local terms energy: -149.299304 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -434.321484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.321484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.321484 (E_RNA) where: Base-Base interactions energy: -287.394 where: short stacking energy: -125.875 Base-Backbone interact. energy: -0.983 local terms energy: -145.943761 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -387.679811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.679811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.679811 (E_RNA) where: Base-Base interactions energy: -254.170 where: short stacking energy: -111.338 Base-Backbone interact. energy: -0.746 local terms energy: -132.763199 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -765.731874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.731874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.731874 (E_RNA) where: Base-Base interactions energy: -550.628 where: short stacking energy: -229.981 Base-Backbone interact. energy: -0.110 local terms energy: -214.993455 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -64.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -720.082382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.082382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.082382 (E_RNA) where: Base-Base interactions energy: -503.344 where: short stacking energy: -210.261 Base-Backbone interact. energy: -0.520 local terms energy: -216.218245 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -59.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -683.892452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.892452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.892452 (E_RNA) where: Base-Base interactions energy: -485.175 where: short stacking energy: -206.180 Base-Backbone interact. energy: -1.432 local terms energy: -197.285320 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -51.683 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -646.100139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.100139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.100139 (E_RNA) where: Base-Base interactions energy: -449.597 where: short stacking energy: -203.196 Base-Backbone interact. energy: -2.248 local terms energy: -194.255184 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -664.937236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.937236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.937236 (E_RNA) where: Base-Base interactions energy: -477.525 where: short stacking energy: -205.491 Base-Backbone interact. energy: -0.659 local terms energy: -186.753492 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -53.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -562.235880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.235880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.235880 (E_RNA) where: Base-Base interactions energy: -391.365 where: short stacking energy: -172.740 Base-Backbone interact. energy: 1.505 local terms energy: -172.375994 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -36.713 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: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -530.632199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.632199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.632199 (E_RNA) where: Base-Base interactions energy: -373.867 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.886 local terms energy: -155.879338 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -500.436693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.436693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.436693 (E_RNA) where: Base-Base interactions energy: -344.807 where: short stacking energy: -156.291 Base-Backbone interact. energy: -1.246 local terms energy: -154.383411 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -23.530 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: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -410.720289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.720289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.720289 (E_RNA) where: Base-Base interactions energy: -243.554 where: short stacking energy: -131.044 Base-Backbone interact. energy: -0.967 local terms energy: -166.199764 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -413.524999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.524999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.524999 (E_RNA) where: Base-Base interactions energy: -278.717 where: short stacking energy: -137.015 Base-Backbone interact. energy: 0.191 local terms energy: -134.999276 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -764.582153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.582153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.582153 (E_RNA) where: Base-Base interactions energy: -539.502 where: short stacking energy: -224.864 Base-Backbone interact. energy: -0.289 local terms energy: -224.790824 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -65.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -684.432474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.432474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.432474 (E_RNA) where: Base-Base interactions energy: -474.124 where: short stacking energy: -214.180 Base-Backbone interact. energy: -1.854 local terms energy: -208.454834 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -52.733 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -703.890098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.890098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.890098 (E_RNA) where: Base-Base interactions energy: -491.912 where: short stacking energy: -213.433 Base-Backbone interact. energy: -2.300 local terms energy: -209.677958 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -56.058 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: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -661.839946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.839946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.839946 (E_RNA) where: Base-Base interactions energy: -460.657 where: short stacking energy: -193.473 Base-Backbone interact. energy: -0.398 local terms energy: -200.784808 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -627.494382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.494382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.494382 (E_RNA) where: Base-Base interactions energy: -434.568 where: short stacking energy: -210.134 Base-Backbone interact. energy: 0.322 local terms energy: -193.247958 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -52.279 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: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -571.589030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.589030 (E_RNA) where: Base-Base interactions energy: -385.505 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.238 local terms energy: -185.845888 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -34.431 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: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -507.369534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.369534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.369534 (E_RNA) where: Base-Base interactions energy: -346.770 where: short stacking energy: -148.518 Base-Backbone interact. energy: 0.635 local terms energy: -161.234452 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -26.296 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -519.253886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.253886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.253886 (E_RNA) where: Base-Base interactions energy: -341.107 where: short stacking energy: -160.160 Base-Backbone interact. energy: 0.558 local terms energy: -178.704823 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -379.335157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.335157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.335157 (E_RNA) where: Base-Base interactions energy: -230.890 where: short stacking energy: -115.286 Base-Backbone interact. energy: -1.490 local terms energy: -146.956006 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -409.252185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.252185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.252185 (E_RNA) where: Base-Base interactions energy: -265.185 where: short stacking energy: -115.109 Base-Backbone interact. energy: -0.515 local terms energy: -143.552508 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -23.004 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: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -771.919674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.919674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.919674 (E_RNA) where: Base-Base interactions energy: -542.413 where: short stacking energy: -223.891 Base-Backbone interact. energy: -1.051 local terms energy: -228.456296 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -65.143 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: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -680.788083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.788083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.788083 (E_RNA) where: Base-Base interactions energy: -480.059 where: short stacking energy: -216.190 Base-Backbone interact. energy: -0.666 local terms energy: -200.062719 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -52.589 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -709.695018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.695018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.695018 (E_RNA) where: Base-Base interactions energy: -500.461 where: short stacking energy: -211.065 Base-Backbone interact. energy: 2.131 local terms energy: -211.365069 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -57.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -681.511175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.511175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.511175 (E_RNA) where: Base-Base interactions energy: -486.895 where: short stacking energy: -217.571 Base-Backbone interact. energy: 1.175 local terms energy: -195.790932 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -626.384683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.384683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.384683 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -201.408 Base-Backbone interact. energy: -0.980 local terms energy: -195.890592 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -563.384659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.384659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384659 (E_RNA) where: Base-Base interactions energy: -374.961 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.083 local terms energy: -188.340004 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -564.586646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.586646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586646 (E_RNA) where: Base-Base interactions energy: -393.449 where: short stacking energy: -198.767 Base-Backbone interact. energy: -0.415 local terms energy: -170.722068 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -480.371760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.371760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.371760 (E_RNA) where: Base-Base interactions energy: -326.881 where: short stacking energy: -122.286 Base-Backbone interact. energy: 1.614 local terms energy: -155.104028 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -367.726295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.726295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.726295 (E_RNA) where: Base-Base interactions energy: -228.575 where: short stacking energy: -129.371 Base-Backbone interact. energy: 0.079 local terms energy: -139.230359 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -23.660 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: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -372.038640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.038640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.038640 (E_RNA) where: Base-Base interactions energy: -251.722 where: short stacking energy: -102.451 Base-Backbone interact. energy: -0.833 local terms energy: -119.483620 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -771.608489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.608489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.608489 (E_RNA) where: Base-Base interactions energy: -550.862 where: short stacking energy: -224.244 Base-Backbone interact. energy: -0.676 local terms energy: -220.070492 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -61.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -721.812173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.812173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.812173 (E_RNA) where: Base-Base interactions energy: -501.554 where: short stacking energy: -221.182 Base-Backbone interact. energy: -0.479 local terms energy: -219.778913 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -679.499384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.499384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.499384 (E_RNA) where: Base-Base interactions energy: -489.279 where: short stacking energy: -207.042 Base-Backbone interact. energy: -0.773 local terms energy: -189.447452 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -52.522 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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -686.711859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.711859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.711859 (E_RNA) where: Base-Base interactions energy: -504.469 where: short stacking energy: -209.098 Base-Backbone interact. energy: -1.176 local terms energy: -181.066748 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -50.365 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: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -629.418620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.418620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.418620 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -195.085 Base-Backbone interact. energy: -0.673 local terms energy: -195.841394 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -540.146157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.146157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.146157 (E_RNA) where: Base-Base interactions energy: -360.201 where: short stacking energy: -172.397 Base-Backbone interact. energy: -1.226 local terms energy: -178.718247 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -569.079074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.079074 (E_RNA) where: Base-Base interactions energy: -393.763 where: short stacking energy: -175.706 Base-Backbone interact. energy: -1.056 local terms energy: -174.259570 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -458.327396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.327396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.327396 (E_RNA) where: Base-Base interactions energy: -297.347 where: short stacking energy: -140.164 Base-Backbone interact. energy: 2.525 local terms energy: -163.504838 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -366.701070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.701070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.701070 (E_RNA) where: Base-Base interactions energy: -239.224 where: short stacking energy: -131.310 Base-Backbone interact. energy: -0.158 local terms energy: -127.319802 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -365.419507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.419507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.419507 (E_RNA) where: Base-Base interactions energy: -229.373 where: short stacking energy: -120.319 Base-Backbone interact. energy: -0.092 local terms energy: -135.954102 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -775.610235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.610235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.610235 (E_RNA) where: Base-Base interactions energy: -557.123 where: short stacking energy: -228.949 Base-Backbone interact. energy: -0.606 local terms energy: -217.880748 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -58.514 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -721.345865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.345865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.345865 (E_RNA) where: Base-Base interactions energy: -508.456 where: short stacking energy: -216.069 Base-Backbone interact. energy: 1.880 local terms energy: -214.769053 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -57.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -711.069423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.069423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.069423 (E_RNA) where: Base-Base interactions energy: -495.423 where: short stacking energy: -225.150 Base-Backbone interact. energy: -0.628 local terms energy: -215.018302 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -61.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -653.047287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.047287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.047287 (E_RNA) where: Base-Base interactions energy: -448.632 where: short stacking energy: -191.911 Base-Backbone interact. energy: -0.847 local terms energy: -203.568245 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -53.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -648.192879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.192879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.192879 (E_RNA) where: Base-Base interactions energy: -444.984 where: short stacking energy: -218.759 Base-Backbone interact. energy: -1.067 local terms energy: -202.142056 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -568.769164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.769164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.769164 (E_RNA) where: Base-Base interactions energy: -384.998 where: short stacking energy: -192.510 Base-Backbone interact. energy: -0.726 local terms energy: -183.046102 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -570.364993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.364993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.364993 (E_RNA) where: Base-Base interactions energy: -395.358 where: short stacking energy: -176.943 Base-Backbone interact. energy: -1.532 local terms energy: -173.475681 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -488.288472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.288472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.288472 (E_RNA) where: Base-Base interactions energy: -352.123 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.948 local terms energy: -135.218085 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -375.065337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.065337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.065337 (E_RNA) where: Base-Base interactions energy: -240.538 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.978 local terms energy: -133.549572 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -386.244782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.244782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.244782 (E_RNA) where: Base-Base interactions energy: -242.235 where: short stacking energy: -111.754 Base-Backbone interact. energy: -0.524 local terms energy: -143.485947 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -20.908 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: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -771.385607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.385607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.385607 (E_RNA) where: Base-Base interactions energy: -558.301 where: short stacking energy: -232.132 Base-Backbone interact. energy: -0.169 local terms energy: -212.915768 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -61.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -718.139200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.139200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.139200 (E_RNA) where: Base-Base interactions energy: -506.657 where: short stacking energy: -221.713 Base-Backbone interact. energy: -0.138 local terms energy: -211.343441 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -60.757 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -702.004249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.004249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.004249 (E_RNA) where: Base-Base interactions energy: -495.221 where: short stacking energy: -209.428 Base-Backbone interact. energy: -0.917 local terms energy: -205.866307 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -55.725 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -661.839153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.839153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.839153 (E_RNA) where: Base-Base interactions energy: -454.193 where: short stacking energy: -222.729 Base-Backbone interact. energy: -0.759 local terms energy: -206.887040 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -59.821 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: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -634.173459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.173459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.173459 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.844 local terms energy: -194.753950 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -604.569517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.569517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.569517 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -190.890 Base-Backbone interact. energy: -0.697 local terms energy: -183.468144 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -566.585516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.585516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.585516 (E_RNA) where: Base-Base interactions energy: -378.345 where: short stacking energy: -183.151 Base-Backbone interact. energy: -0.283 local terms energy: -187.957582 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -493.718727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.718727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.718727 (E_RNA) where: Base-Base interactions energy: -343.255 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.489 local terms energy: -149.975264 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -372.055863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.055863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.055863 (E_RNA) where: Base-Base interactions energy: -229.296 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.581 local terms energy: -142.179001 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -328.054428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.054428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.054428 (E_RNA) where: Base-Base interactions energy: -193.136 where: short stacking energy: -99.040 Base-Backbone interact. energy: 1.056 local terms energy: -135.974702 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -772.534468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.534468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.534468 (E_RNA) where: Base-Base interactions energy: -556.245 where: short stacking energy: -228.190 Base-Backbone interact. energy: -0.319 local terms energy: -215.970706 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -61.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -721.377745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.377745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.377745 (E_RNA) where: Base-Base interactions energy: -509.948 where: short stacking energy: -217.019 Base-Backbone interact. energy: -0.117 local terms energy: -211.312555 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -57.851 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -682.922195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.922195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.922195 (E_RNA) where: Base-Base interactions energy: -484.434 where: short stacking energy: -207.928 Base-Backbone interact. energy: -0.513 local terms energy: -197.975439 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -52.557 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -639.535768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.535768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.535768 (E_RNA) where: Base-Base interactions energy: -430.085 where: short stacking energy: -213.579 Base-Backbone interact. energy: -0.440 local terms energy: -209.010865 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -624.575241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.575241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.575241 (E_RNA) where: Base-Base interactions energy: -441.657 where: short stacking energy: -189.384 Base-Backbone interact. energy: -0.700 local terms energy: -182.218191 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.793 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: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -615.442613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.442613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.442613 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -171.673 Base-Backbone interact. energy: -3.885 local terms energy: -176.960572 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -46.030 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: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -534.004124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.004124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.004124 (E_RNA) where: Base-Base interactions energy: -376.343 where: short stacking energy: -177.439 Base-Backbone interact. energy: -0.447 local terms energy: -157.214710 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -47.225 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: 54 Temperature: 1.250000 Total energy: -498.466544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.466544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.466544 (E_RNA) where: Base-Base interactions energy: -355.299 where: short stacking energy: -145.098 Base-Backbone interact. energy: 0.034 local terms energy: -143.201602 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -31.517 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: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -360.864283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.864283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.864283 (E_RNA) where: Base-Base interactions energy: -224.003 where: short stacking energy: -82.100 Base-Backbone interact. energy: 0.187 local terms energy: -137.048083 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -26.247 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: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -194.615269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.615269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.615269 (E_RNA) where: Base-Base interactions energy: -69.378 where: short stacking energy: -58.030 Base-Backbone interact. energy: -0.659 local terms energy: -124.577935 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -19.557 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: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -767.676700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.676700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.676700 (E_RNA) where: Base-Base interactions energy: -547.063 where: short stacking energy: -211.659 Base-Backbone interact. energy: -0.259 local terms energy: -220.354302 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -56.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -721.215946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.215946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.215946 (E_RNA) where: Base-Base interactions energy: -509.375 where: short stacking energy: -219.434 Base-Backbone interact. energy: -0.241 local terms energy: -211.599736 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -703.485822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.485822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.485822 (E_RNA) where: Base-Base interactions energy: -492.259 where: short stacking energy: -206.730 Base-Backbone interact. energy: -0.290 local terms energy: -210.936801 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -57.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -615.002286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.002286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.002286 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.687 local terms energy: -192.148190 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -628.997017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.997017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.997017 (E_RNA) where: Base-Base interactions energy: -421.511 where: short stacking energy: -187.836 Base-Backbone interact. energy: -0.939 local terms energy: -206.546956 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -623.055146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.055146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.055146 (E_RNA) where: Base-Base interactions energy: -444.299 where: short stacking energy: -179.365 Base-Backbone interact. energy: 0.499 local terms energy: -179.254916 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -498.531964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.531964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.531964 (E_RNA) where: Base-Base interactions energy: -341.065 where: short stacking energy: -145.539 Base-Backbone interact. energy: 1.090 local terms energy: -158.556628 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -519.712058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.712058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.712058 (E_RNA) where: Base-Base interactions energy: -355.129 where: short stacking energy: -148.887 Base-Backbone interact. energy: 0.871 local terms energy: -165.454904 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -27.134 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: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -373.392545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.392545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.392545 (E_RNA) where: Base-Base interactions energy: -234.143 where: short stacking energy: -119.895 Base-Backbone interact. energy: 0.316 local terms energy: -139.565256 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -245.390324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.390324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.390324 (E_RNA) where: Base-Base interactions energy: -151.183 where: short stacking energy: -82.504 Base-Backbone interact. energy: -1.093 local terms energy: -93.114476 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -3.818 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -765.845572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.845572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.845572 (E_RNA) where: Base-Base interactions energy: -554.705 where: short stacking energy: -210.507 Base-Backbone interact. energy: -0.393 local terms energy: -210.748289 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -735.073987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.073987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.073987 (E_RNA) where: Base-Base interactions energy: -515.468 where: short stacking energy: -233.881 Base-Backbone interact. energy: -1.398 local terms energy: -218.208269 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -58.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -693.676420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.676420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.676420 (E_RNA) where: Base-Base interactions energy: -487.352 where: short stacking energy: -209.701 Base-Backbone interact. energy: -0.967 local terms energy: -205.357140 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -635.875910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.875910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.875910 (E_RNA) where: Base-Base interactions energy: -433.442 where: short stacking energy: -196.006 Base-Backbone interact. energy: 0.243 local terms energy: -202.677331 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -56.345 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: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -632.838237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.838237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.838237 (E_RNA) where: Base-Base interactions energy: -440.070 where: short stacking energy: -167.630 Base-Backbone interact. energy: 0.813 local terms energy: -193.581371 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -620.849744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.849744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.849744 (E_RNA) where: Base-Base interactions energy: -429.858 where: short stacking energy: -180.733 Base-Backbone interact. energy: -1.406 local terms energy: -189.585642 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -51.347 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: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -526.446479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.446479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.446479 (E_RNA) where: Base-Base interactions energy: -365.537 where: short stacking energy: -165.122 Base-Backbone interact. energy: 0.587 local terms energy: -161.496077 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -485.765877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.765877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.765877 (E_RNA) where: Base-Base interactions energy: -315.878 where: short stacking energy: -153.426 Base-Backbone interact. energy: -1.267 local terms energy: -168.621082 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -37.167 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: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -367.949580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.949580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.949580 (E_RNA) where: Base-Base interactions energy: -231.531 where: short stacking energy: -113.306 Base-Backbone interact. energy: 0.548 local terms energy: -136.966820 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -293.786592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.786592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.786592 (E_RNA) where: Base-Base interactions energy: -168.807 where: short stacking energy: -98.471 Base-Backbone interact. energy: 1.188 local terms energy: -126.168026 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -767.174552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.174552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.174552 (E_RNA) where: Base-Base interactions energy: -548.544 where: short stacking energy: -215.920 Base-Backbone interact. energy: -0.674 local terms energy: -217.956069 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -728.923270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.923270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.923270 (E_RNA) where: Base-Base interactions energy: -513.514 where: short stacking energy: -217.639 Base-Backbone interact. energy: -1.242 local terms energy: -214.167175 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -54.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -717.243954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.243954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.243954 (E_RNA) where: Base-Base interactions energy: -503.154 where: short stacking energy: -219.849 Base-Backbone interact. energy: -1.281 local terms energy: -212.808179 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -63.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -652.532739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.532739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.532739 (E_RNA) where: Base-Base interactions energy: -460.109 where: short stacking energy: -180.351 Base-Backbone interact. energy: -0.355 local terms energy: -192.069133 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -612.483585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.483585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.483585 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -187.461 Base-Backbone interact. energy: -0.447 local terms energy: -190.929822 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -621.193863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.193863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.193863 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -190.687 Base-Backbone interact. energy: -0.705 local terms energy: -179.519087 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -519.051431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.051431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.051431 (E_RNA) where: Base-Base interactions energy: -354.323 where: short stacking energy: -158.666 Base-Backbone interact. energy: 0.110 local terms energy: -164.838880 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -516.510131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.510131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.510131 (E_RNA) where: Base-Base interactions energy: -346.427 where: short stacking energy: -166.028 Base-Backbone interact. energy: -1.120 local terms energy: -168.963874 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -373.284277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.284277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.284277 (E_RNA) where: Base-Base interactions energy: -235.909 where: short stacking energy: -109.587 Base-Backbone interact. energy: -0.780 local terms energy: -136.595151 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -333.027348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.027348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.027348 (E_RNA) where: Base-Base interactions energy: -199.324 where: short stacking energy: -84.363 Base-Backbone interact. energy: 1.217 local terms energy: -134.920791 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -766.856408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.856408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.856408 (E_RNA) where: Base-Base interactions energy: -554.911 where: short stacking energy: -215.166 Base-Backbone interact. energy: -0.615 local terms energy: -211.330379 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -58.780 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -720.918333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.918333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.918333 (E_RNA) where: Base-Base interactions energy: -504.998 where: short stacking energy: -207.973 Base-Backbone interact. energy: -1.321 local terms energy: -214.599877 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -727.396325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.396325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.396325 (E_RNA) where: Base-Base interactions energy: -512.606 where: short stacking energy: -233.307 Base-Backbone interact. energy: -0.310 local terms energy: -214.480765 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -60.716 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: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -652.010574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.010574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.010574 (E_RNA) where: Base-Base interactions energy: -454.331 where: short stacking energy: -203.539 Base-Backbone interact. energy: -0.294 local terms energy: -197.384935 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -55.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -648.859055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.859055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.859055 (E_RNA) where: Base-Base interactions energy: -452.828 where: short stacking energy: -188.599 Base-Backbone interact. energy: 0.419 local terms energy: -196.450097 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -46.494 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: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -598.689625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.689625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.689625 (E_RNA) where: Base-Base interactions energy: -419.981 where: short stacking energy: -187.669 Base-Backbone interact. energy: 0.346 local terms energy: -179.054621 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -41.686 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: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -531.519661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.519661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.519661 (E_RNA) where: Base-Base interactions energy: -357.661 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.816 local terms energy: -173.042517 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -504.524050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.524050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.524050 (E_RNA) where: Base-Base interactions energy: -344.050 where: short stacking energy: -151.225 Base-Backbone interact. energy: -0.624 local terms energy: -159.850409 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -33.578 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: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -379.744754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.744754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.744754 (E_RNA) where: Base-Base interactions energy: -228.450 where: short stacking energy: -115.799 Base-Backbone interact. energy: 0.509 local terms energy: -151.803690 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -326.278861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.278861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.278861 (E_RNA) where: Base-Base interactions energy: -195.523 where: short stacking energy: -107.848 Base-Backbone interact. energy: 0.022 local terms energy: -130.778362 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -775.787206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.787206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.787206 (E_RNA) where: Base-Base interactions energy: -552.943 where: short stacking energy: -237.678 Base-Backbone interact. energy: -0.694 local terms energy: -222.149685 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -66.459 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: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -715.565895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.565895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.565895 (E_RNA) where: Base-Base interactions energy: -503.959 where: short stacking energy: -208.120 Base-Backbone interact. energy: -0.390 local terms energy: -211.217361 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -710.835623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.835623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.835623 (E_RNA) where: Base-Base interactions energy: -501.429 where: short stacking energy: -230.349 Base-Backbone interact. energy: -0.899 local terms energy: -208.508072 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -655.986925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.986925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.986925 (E_RNA) where: Base-Base interactions energy: -469.208 where: short stacking energy: -202.683 Base-Backbone interact. energy: -1.431 local terms energy: -185.347898 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -645.647721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.647721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.647721 (E_RNA) where: Base-Base interactions energy: -454.533 where: short stacking energy: -201.100 Base-Backbone interact. energy: 2.753 local terms energy: -193.867240 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -597.895834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.895834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.895834 (E_RNA) where: Base-Base interactions energy: -406.940 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.949 local terms energy: -190.006432 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -550.996386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.996386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.996386 (E_RNA) where: Base-Base interactions energy: -378.320 where: short stacking energy: -174.219 Base-Backbone interact. energy: 0.125 local terms energy: -172.800633 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -470.362147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.362147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.362147 (E_RNA) where: Base-Base interactions energy: -337.612 where: short stacking energy: -142.141 Base-Backbone interact. energy: 2.891 local terms energy: -135.641318 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -393.863527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.863527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.863527 (E_RNA) where: Base-Base interactions energy: -254.803 where: short stacking energy: -125.980 Base-Backbone interact. energy: -0.207 local terms energy: -138.853812 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -325.108979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.108979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.108979 (E_RNA) where: Base-Base interactions energy: -202.302 where: short stacking energy: -104.524 Base-Backbone interact. energy: 0.479 local terms energy: -123.286332 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -22.545 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: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -777.870847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.870847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.870847 (E_RNA) where: Base-Base interactions energy: -548.365 where: short stacking energy: -224.816 Base-Backbone interact. energy: -0.129 local terms energy: -229.376785 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -64.501 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: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -725.751255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.751255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.751255 (E_RNA) where: Base-Base interactions energy: -502.138 where: short stacking energy: -216.505 Base-Backbone interact. energy: 1.589 local terms energy: -225.202168 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -61.674 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -667.914758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.914758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.914758 (E_RNA) where: Base-Base interactions energy: -450.358 where: short stacking energy: -190.702 Base-Backbone interact. energy: -0.724 local terms energy: -216.832686 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -696.167792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.167792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.167792 (E_RNA) where: Base-Base interactions energy: -495.627 where: short stacking energy: -206.978 Base-Backbone interact. energy: -0.099 local terms energy: -200.441492 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -59.449 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -616.771145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.771145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.771145 (E_RNA) where: Base-Base interactions energy: -429.032 where: short stacking energy: -190.198 Base-Backbone interact. energy: -0.596 local terms energy: -187.142891 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -622.323478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.323478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.323478 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -181.000 Base-Backbone interact. energy: 0.116 local terms energy: -205.988417 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -554.175110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.175110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.175110 (E_RNA) where: Base-Base interactions energy: -363.989 where: short stacking energy: -180.290 Base-Backbone interact. energy: -0.897 local terms energy: -189.288982 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -456.939190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.939190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.939190 (E_RNA) where: Base-Base interactions energy: -308.508 where: short stacking energy: -122.524 Base-Backbone interact. energy: 1.576 local terms energy: -150.007196 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -17.217 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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -383.806464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.806464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.806464 (E_RNA) where: Base-Base interactions energy: -231.422 where: short stacking energy: -106.218 Base-Backbone interact. energy: -1.322 local terms energy: -151.063192 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -341.653331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.653331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.653331 (E_RNA) where: Base-Base interactions energy: -215.451 where: short stacking energy: -96.078 Base-Backbone interact. energy: -0.642 local terms energy: -125.559792 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -759.082665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.082665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.082665 (E_RNA) where: Base-Base interactions energy: -560.843 where: short stacking energy: -233.260 Base-Backbone interact. energy: -0.158 local terms energy: -198.081678 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -60.734 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -685.742427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.742427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.742427 (E_RNA) where: Base-Base interactions energy: -474.788 where: short stacking energy: -198.259 Base-Backbone interact. energy: -0.743 local terms energy: -210.211268 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -692.792201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.792201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.792201 (E_RNA) where: Base-Base interactions energy: -494.361 where: short stacking energy: -203.209 Base-Backbone interact. energy: 0.547 local terms energy: -198.979036 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -51.774 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -679.631180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.631180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.631180 (E_RNA) where: Base-Base interactions energy: -475.156 where: short stacking energy: -214.413 Base-Backbone interact. energy: 1.810 local terms energy: -206.285165 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -56.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -608.340515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.340515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.340515 (E_RNA) where: Base-Base interactions energy: -411.646 where: short stacking energy: -191.341 Base-Backbone interact. energy: -0.433 local terms energy: -196.261776 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -597.577045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.577045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.577045 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -164.190 Base-Backbone interact. energy: -1.259 local terms energy: -178.313259 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -44.568 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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -535.818069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.818069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.818069 (E_RNA) where: Base-Base interactions energy: -363.649 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.364 local terms energy: -171.805415 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -478.260255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.260255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.260255 (E_RNA) where: Base-Base interactions energy: -323.643 where: short stacking energy: -131.019 Base-Backbone interact. energy: 1.226 local terms energy: -155.842831 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -28.068 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: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -387.621624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.621624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.621624 (E_RNA) where: Base-Base interactions energy: -226.516 where: short stacking energy: -124.932 Base-Backbone interact. energy: -0.664 local terms energy: -160.441070 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.948 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: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -380.321168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.321168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.321168 (E_RNA) where: Base-Base interactions energy: -237.116 where: short stacking energy: -116.457 Base-Backbone interact. energy: -0.549 local terms energy: -142.656577 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -706.752863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.752863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.752863 (E_RNA) where: Base-Base interactions energy: -491.411 where: short stacking energy: -201.529 Base-Backbone interact. energy: -0.640 local terms energy: -214.701758 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -51.464 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: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -760.099085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.099085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.099085 (E_RNA) where: Base-Base interactions energy: -544.577 where: short stacking energy: -234.571 Base-Backbone interact. energy: -0.184 local terms energy: -215.337763 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -66.461 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -697.862420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.862420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.862420 (E_RNA) where: Base-Base interactions energy: -496.900 where: short stacking energy: -221.119 Base-Backbone interact. energy: -0.946 local terms energy: -200.016037 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -56.431 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -690.218227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.218227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.218227 (E_RNA) where: Base-Base interactions energy: -485.098 where: short stacking energy: -216.411 Base-Backbone interact. energy: -0.114 local terms energy: -205.007135 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -49.423 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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -634.229362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.229362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.229362 (E_RNA) where: Base-Base interactions energy: -437.675 where: short stacking energy: -165.821 Base-Backbone interact. energy: -1.031 local terms energy: -195.523724 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -600.785482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.785482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.785482 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -196.594 Base-Backbone interact. energy: -1.406 local terms energy: -166.214799 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -46.698 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: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -563.714976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.714976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.714976 (E_RNA) where: Base-Base interactions energy: -391.262 where: short stacking energy: -187.538 Base-Backbone interact. energy: 0.621 local terms energy: -173.073433 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -452.694675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.694675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.694675 (E_RNA) where: Base-Base interactions energy: -293.989 where: short stacking energy: -139.860 Base-Backbone interact. energy: 4.096 local terms energy: -162.801973 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -437.292586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.292586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.292586 (E_RNA) where: Base-Base interactions energy: -299.690 where: short stacking energy: -129.139 Base-Backbone interact. energy: -1.258 local terms energy: -136.344142 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -370.844207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.844207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.844207 (E_RNA) where: Base-Base interactions energy: -229.212 where: short stacking energy: -114.993 Base-Backbone interact. energy: -1.802 local terms energy: -139.830601 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -710.776614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.776614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.776614 (E_RNA) where: Base-Base interactions energy: -496.017 where: short stacking energy: -207.682 Base-Backbone interact. energy: -1.645 local terms energy: -213.114602 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -50.592 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: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -767.440873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.440873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.440873 (E_RNA) where: Base-Base interactions energy: -548.892 where: short stacking energy: -226.489 Base-Backbone interact. energy: -0.268 local terms energy: -218.280395 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -62.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -716.438711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.438711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.438711 (E_RNA) where: Base-Base interactions energy: -509.514 where: short stacking energy: -207.410 Base-Backbone interact. energy: -0.729 local terms energy: -206.195755 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -659.438361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.438361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.438361 (E_RNA) where: Base-Base interactions energy: -459.976 where: short stacking energy: -201.438 Base-Backbone interact. energy: -2.306 local terms energy: -197.156578 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -675.273996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.273996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.273996 (E_RNA) where: Base-Base interactions energy: -478.884 where: short stacking energy: -207.230 Base-Backbone interact. energy: -0.221 local terms energy: -196.168364 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -615.608330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.608330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.608330 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -189.502 Base-Backbone interact. energy: -0.973 local terms energy: -184.567672 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -525.384673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.384673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.384673 (E_RNA) where: Base-Base interactions energy: -357.202 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.513 local terms energy: -167.669732 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -468.032701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.032701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.032701 (E_RNA) where: Base-Base interactions energy: -299.056 where: short stacking energy: -147.065 Base-Backbone interact. energy: -1.459 local terms energy: -167.517748 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -26.067 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: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -458.740728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.740728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.740728 (E_RNA) where: Base-Base interactions energy: -315.453 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.893 local terms energy: -142.395289 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -375.175407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.175407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.175407 (E_RNA) where: Base-Base interactions energy: -221.552 where: short stacking energy: -100.583 Base-Backbone interact. energy: -0.870 local terms energy: -152.753255 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -770.097443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.097443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.097443 (E_RNA) where: Base-Base interactions energy: -557.716 where: short stacking energy: -237.877 Base-Backbone interact. energy: -0.180 local terms energy: -212.200586 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -65.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -704.596357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.596357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.596357 (E_RNA) where: Base-Base interactions energy: -499.592 where: short stacking energy: -207.538 Base-Backbone interact. energy: -0.742 local terms energy: -204.263010 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -700.724977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.724977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.724977 (E_RNA) where: Base-Base interactions energy: -499.174 where: short stacking energy: -200.679 Base-Backbone interact. energy: -0.108 local terms energy: -201.442964 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -57.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -656.188655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.188655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.188655 (E_RNA) where: Base-Base interactions energy: -463.703 where: short stacking energy: -205.441 Base-Backbone interact. energy: -1.408 local terms energy: -191.077803 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -683.378850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.378850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.378850 (E_RNA) where: Base-Base interactions energy: -488.451 where: short stacking energy: -215.685 Base-Backbone interact. energy: -0.637 local terms energy: -194.291573 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -55.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -611.432549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.432549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.432549 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -202.795 Base-Backbone interact. energy: -0.729 local terms energy: -182.429461 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -550.119945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.119945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.119945 (E_RNA) where: Base-Base interactions energy: -385.536 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.804 local terms energy: -163.779863 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -39.346 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: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -468.003968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.003968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.003968 (E_RNA) where: Base-Base interactions energy: -327.807 where: short stacking energy: -127.115 Base-Backbone interact. energy: -0.799 local terms energy: -139.397157 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -11.054 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: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -462.350014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.350014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.350014 (E_RNA) where: Base-Base interactions energy: -291.398 where: short stacking energy: -133.341 Base-Backbone interact. energy: -0.592 local terms energy: -170.359523 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -35.992 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: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -366.618493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.618493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.618493 (E_RNA) where: Base-Base interactions energy: -253.598 where: short stacking energy: -114.514 Base-Backbone interact. energy: -0.156 local terms energy: -112.864301 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -781.004858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.004858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.004858 (E_RNA) where: Base-Base interactions energy: -563.323 where: short stacking energy: -241.194 Base-Backbone interact. energy: -0.807 local terms energy: -216.875295 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -66.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -712.771753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.771753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.771753 (E_RNA) where: Base-Base interactions energy: -500.093 where: short stacking energy: -205.099 Base-Backbone interact. energy: -0.810 local terms energy: -211.868167 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -54.984 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: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -676.188731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.188731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.188731 (E_RNA) where: Base-Base interactions energy: -473.105 where: short stacking energy: -190.386 Base-Backbone interact. energy: -1.299 local terms energy: -201.784702 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -687.034397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.034397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.034397 (E_RNA) where: Base-Base interactions energy: -490.657 where: short stacking energy: -214.642 Base-Backbone interact. energy: -0.423 local terms energy: -195.953774 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -644.834353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.834353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.834353 (E_RNA) where: Base-Base interactions energy: -449.324 where: short stacking energy: -173.100 Base-Backbone interact. energy: -1.930 local terms energy: -193.580622 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -49.795 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -594.502582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.502582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.502582 (E_RNA) where: Base-Base interactions energy: -408.045 where: short stacking energy: -179.843 Base-Backbone interact. energy: -1.216 local terms energy: -185.241481 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -517.322121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.322121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.322121 (E_RNA) where: Base-Base interactions energy: -366.620 where: short stacking energy: -162.366 Base-Backbone interact. energy: 1.902 local terms energy: -152.604181 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -39.377 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: 65 Temperature: 1.250000 Total energy: -514.304801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.304801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.304801 (E_RNA) where: Base-Base interactions energy: -345.742 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.319 local terms energy: -168.242933 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -444.041672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.041672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.041672 (E_RNA) where: Base-Base interactions energy: -302.505 where: short stacking energy: -132.921 Base-Backbone interact. energy: 0.302 local terms energy: -141.839057 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -382.821235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.821235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.821235 (E_RNA) where: Base-Base interactions energy: -238.698 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.024 local terms energy: -144.099297 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -24.121 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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -780.604373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.604373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.604373 (E_RNA) where: Base-Base interactions energy: -553.261 where: short stacking energy: -241.952 Base-Backbone interact. energy: -0.490 local terms energy: -226.853081 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -66.953 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: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -699.689470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.689470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.689470 (E_RNA) where: Base-Base interactions energy: -491.633 where: short stacking energy: -210.407 Base-Backbone interact. energy: -1.100 local terms energy: -206.956508 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -55.446 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: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -673.295409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.295409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.295409 (E_RNA) where: Base-Base interactions energy: -479.363 where: short stacking energy: -202.402 Base-Backbone interact. energy: -1.171 local terms energy: -192.761562 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -666.230662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.230662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.230662 (E_RNA) where: Base-Base interactions energy: -478.941 where: short stacking energy: -194.384 Base-Backbone interact. energy: -0.581 local terms energy: -186.708394 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -650.260948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.260948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.260948 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -180.975 Base-Backbone interact. energy: 1.890 local terms energy: -206.278621 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -56.157 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -591.784344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.784344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.784344 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -176.413 Base-Backbone interact. energy: -0.105 local terms energy: -182.992823 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -49.381 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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -476.841314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.841314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.841314 (E_RNA) where: Base-Base interactions energy: -316.811 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.547 local terms energy: -159.482420 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -462.276352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.276352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.276352 (E_RNA) where: Base-Base interactions energy: -311.613 where: short stacking energy: -150.531 Base-Backbone interact. energy: -0.758 local terms energy: -149.904813 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -408.861591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.861591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.861591 (E_RNA) where: Base-Base interactions energy: -266.657 where: short stacking energy: -115.515 Base-Backbone interact. energy: -1.348 local terms energy: -140.856233 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -19.249 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: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -363.916726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.916726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.916726 (E_RNA) where: Base-Base interactions energy: -216.258 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.287 local terms energy: -147.372035 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -24.852 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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -789.084013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.084013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.084013 (E_RNA) where: Base-Base interactions energy: -567.079 where: short stacking energy: -248.953 Base-Backbone interact. energy: -0.622 local terms energy: -221.382596 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -690.139923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.139923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.139923 (E_RNA) where: Base-Base interactions energy: -480.433 where: short stacking energy: -217.974 Base-Backbone interact. energy: -0.972 local terms energy: -208.734616 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -59.474 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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -659.178244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.178244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.178244 (E_RNA) where: Base-Base interactions energy: -463.312 where: short stacking energy: -189.476 Base-Backbone interact. energy: -1.488 local terms energy: -194.378046 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -685.482338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.482338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.482338 (E_RNA) where: Base-Base interactions energy: -482.220 where: short stacking energy: -203.344 Base-Backbone interact. energy: -0.404 local terms energy: -202.858688 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -53.320 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: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -646.882651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.882651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.882651 (E_RNA) where: Base-Base interactions energy: -449.521 where: short stacking energy: -192.056 Base-Backbone interact. energy: -0.644 local terms energy: -196.717661 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -52.861 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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -565.139039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.139039 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -187.441 Base-Backbone interact. energy: 0.360 local terms energy: -167.701361 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -562.421490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.421490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.421490 (E_RNA) where: Base-Base interactions energy: -380.640 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.098 local terms energy: -181.683639 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -35.424 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -466.396760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.396760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.396760 (E_RNA) where: Base-Base interactions energy: -300.713 where: short stacking energy: -157.468 Base-Backbone interact. energy: -0.601 local terms energy: -165.082829 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -375.324222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.324222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.324222 (E_RNA) where: Base-Base interactions energy: -245.994 where: short stacking energy: -126.406 Base-Backbone interact. energy: -0.553 local terms energy: -128.776399 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -289.673798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.673798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.673798 (E_RNA) where: Base-Base interactions energy: -169.146 where: short stacking energy: -76.565 Base-Backbone interact. energy: -0.682 local terms energy: -119.845799 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -27.492 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: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -782.678423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.678423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.678423 (E_RNA) where: Base-Base interactions energy: -556.483 where: short stacking energy: -238.886 Base-Backbone interact. energy: -0.259 local terms energy: -225.936417 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -64.805 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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -697.693328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.693328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.693328 (E_RNA) where: Base-Base interactions energy: -486.329 where: short stacking energy: -218.612 Base-Backbone interact. energy: -0.803 local terms energy: -210.560897 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -60.074 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: 68 Temperature: 1.000000 Total energy: -712.169985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.169985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.169985 (E_RNA) where: Base-Base interactions energy: -508.227 where: short stacking energy: -223.405 Base-Backbone interact. energy: -0.402 local terms energy: -203.541350 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -632.264173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.264173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.264173 (E_RNA) where: Base-Base interactions energy: -436.846 where: short stacking energy: -187.587 Base-Backbone interact. energy: 1.985 local terms energy: -197.403989 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.731 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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -634.089899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.089899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.089899 (E_RNA) where: Base-Base interactions energy: -442.433 where: short stacking energy: -177.484 Base-Backbone interact. energy: -1.357 local terms energy: -190.299489 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -43.780 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: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -565.715414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.715414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.715414 (E_RNA) where: Base-Base interactions energy: -383.764 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.730 local terms energy: -181.221300 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -485.004816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.004816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.004816 (E_RNA) where: Base-Base interactions energy: -320.524 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.568 local terms energy: -163.912724 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -536.110038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.110038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.110038 (E_RNA) where: Base-Base interactions energy: -375.514 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.185 local terms energy: -160.410653 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -377.336002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.336002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.336002 (E_RNA) where: Base-Base interactions energy: -238.787 where: short stacking energy: -105.226 Base-Backbone interact. energy: 5.315 local terms energy: -143.863922 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -17.991 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: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -309.295519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.295519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.295519 (E_RNA) where: Base-Base interactions energy: -173.908 where: short stacking energy: -88.368 Base-Backbone interact. energy: -0.701 local terms energy: -134.686336 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -792.129314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.129314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.129314 (E_RNA) where: Base-Base interactions energy: -557.991 where: short stacking energy: -232.185 Base-Backbone interact. energy: -0.412 local terms energy: -233.726376 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -67.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -736.499634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.499634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.499634 (E_RNA) where: Base-Base interactions energy: -519.662 where: short stacking energy: -220.737 Base-Backbone interact. energy: -0.546 local terms energy: -216.291288 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -679.487622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.487622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.487622 (E_RNA) where: Base-Base interactions energy: -479.694 where: short stacking energy: -208.553 Base-Backbone interact. energy: -1.818 local terms energy: -197.975819 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -665.238986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.238986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.238986 (E_RNA) where: Base-Base interactions energy: -465.446 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.657 local terms energy: -199.135502 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -678.503897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.503897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.503897 (E_RNA) where: Base-Base interactions energy: -477.996 where: short stacking energy: -194.243 Base-Backbone interact. energy: -1.979 local terms energy: -198.528619 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -579.171710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.171710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.171710 (E_RNA) where: Base-Base interactions energy: -411.557 where: short stacking energy: -177.114 Base-Backbone interact. energy: -1.808 local terms energy: -165.806644 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -41.793 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: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -453.049984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.049984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.049984 (E_RNA) where: Base-Base interactions energy: -282.926 where: short stacking energy: -140.052 Base-Backbone interact. energy: -0.368 local terms energy: -169.755594 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -33.662 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: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -572.537486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.537486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537486 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -182.527 Base-Backbone interact. energy: -0.763 local terms energy: -174.192382 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -384.602490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.602490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.602490 (E_RNA) where: Base-Base interactions energy: -260.319 where: short stacking energy: -113.809 Base-Backbone interact. energy: -1.076 local terms energy: -123.208022 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -273.635623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.635623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.635623 (E_RNA) where: Base-Base interactions energy: -153.694 where: short stacking energy: -87.466 Base-Backbone interact. energy: 0.769 local terms energy: -120.710714 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: 1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -788.950650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.950650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.950650 (E_RNA) where: Base-Base interactions energy: -570.114 where: short stacking energy: -237.589 Base-Backbone interact. energy: 2.533 local terms energy: -221.370342 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -66.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -725.177477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.177477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.177477 (E_RNA) where: Base-Base interactions energy: -509.182 where: short stacking energy: -222.747 Base-Backbone interact. energy: -0.323 local terms energy: -215.672459 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -61.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -682.814035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.814035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.814035 (E_RNA) where: Base-Base interactions energy: -488.102 where: short stacking energy: -219.279 Base-Backbone interact. energy: 2.528 local terms energy: -197.239645 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -60.521 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -647.336853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.336853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.336853 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -180.856 Base-Backbone interact. energy: -0.791 local terms energy: -200.416588 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -675.619060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.619060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.619060 (E_RNA) where: Base-Base interactions energy: -478.839 where: short stacking energy: -202.409 Base-Backbone interact. energy: 0.827 local terms energy: -197.606683 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -54.157 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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -537.323672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.323672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.323672 (E_RNA) where: Base-Base interactions energy: -375.974 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.338 local terms energy: -161.011148 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -18.076 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: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -590.744783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.744783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.744783 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.192 local terms energy: -178.160240 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -461.653451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.653451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.653451 (E_RNA) where: Base-Base interactions energy: -309.808 where: short stacking energy: -141.934 Base-Backbone interact. energy: 0.483 local terms energy: -152.328831 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -30.188 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: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -272.522774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.522774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.522774 (E_RNA) where: Base-Base interactions energy: -157.534 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.448 local terms energy: -114.541328 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -351.328156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.328156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.328156 (E_RNA) where: Base-Base interactions energy: -229.879 where: short stacking energy: -113.051 Base-Backbone interact. energy: 2.384 local terms energy: -123.833911 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -13.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -791.607558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.607558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.607558 (E_RNA) where: Base-Base interactions energy: -556.984 where: short stacking energy: -240.550 Base-Backbone interact. energy: -0.268 local terms energy: -234.355404 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -72.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -734.089081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.089081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.089081 (E_RNA) where: Base-Base interactions energy: -524.996 where: short stacking energy: -223.232 Base-Backbone interact. energy: -1.567 local terms energy: -207.525682 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -58.911 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: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -674.089087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.089087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.089087 (E_RNA) where: Base-Base interactions energy: -463.128 where: short stacking energy: -208.274 Base-Backbone interact. energy: 0.118 local terms energy: -211.079150 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -663.392685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.392685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.392685 (E_RNA) where: Base-Base interactions energy: -455.390 where: short stacking energy: -190.216 Base-Backbone interact. energy: -1.152 local terms energy: -206.851055 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -674.169997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.169997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.169997 (E_RNA) where: Base-Base interactions energy: -487.242 where: short stacking energy: -199.457 Base-Backbone interact. energy: 0.263 local terms energy: -187.190888 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -589.692255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.692255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692255 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -154.857 Base-Backbone interact. energy: 1.550 local terms energy: -188.047789 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -40.418 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: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -574.669969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.669969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.669969 (E_RNA) where: Base-Base interactions energy: -398.597 where: short stacking energy: -178.557 Base-Backbone interact. energy: -1.230 local terms energy: -174.842858 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -454.685601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.685601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.685601 (E_RNA) where: Base-Base interactions energy: -298.174 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.837 local terms energy: -155.674654 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.044 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: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -303.498300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.498300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.498300 (E_RNA) where: Base-Base interactions energy: -159.153 where: short stacking energy: -97.142 Base-Backbone interact. energy: 0.086 local terms energy: -144.431454 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -350.216789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.216789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.216789 (E_RNA) where: Base-Base interactions energy: -218.378 where: short stacking energy: -90.836 Base-Backbone interact. energy: 3.250 local terms energy: -135.088704 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -26.470 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: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -787.954793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.954793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.954793 (E_RNA) where: Base-Base interactions energy: -549.946 where: short stacking energy: -238.867 Base-Backbone interact. energy: -0.559 local terms energy: -237.449969 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -73.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -735.392564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.392564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.392564 (E_RNA) where: Base-Base interactions energy: -512.070 where: short stacking energy: -226.936 Base-Backbone interact. energy: -0.216 local terms energy: -223.106637 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -59.903 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: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -678.098259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.098259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.098259 (E_RNA) where: Base-Base interactions energy: -476.426 where: short stacking energy: -212.097 Base-Backbone interact. energy: -0.397 local terms energy: -201.274742 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -56.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -655.698339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.698339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.698339 (E_RNA) where: Base-Base interactions energy: -463.532 where: short stacking energy: -191.804 Base-Backbone interact. energy: 0.138 local terms energy: -192.303488 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -610.134909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.134909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.134909 (E_RNA) where: Base-Base interactions energy: -416.671 where: short stacking energy: -174.562 Base-Backbone interact. energy: -0.469 local terms energy: -192.995010 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -41.635 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: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -638.713110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.713110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.713110 (E_RNA) where: Base-Base interactions energy: -456.554 where: short stacking energy: -195.436 Base-Backbone interact. energy: 0.174 local terms energy: -182.333220 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -531.618601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.618601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.618601 (E_RNA) where: Base-Base interactions energy: -361.313 where: short stacking energy: -151.581 Base-Backbone interact. energy: -1.589 local terms energy: -168.716301 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -443.470494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.470494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.470494 (E_RNA) where: Base-Base interactions energy: -290.298 where: short stacking energy: -127.197 Base-Backbone interact. energy: -0.936 local terms energy: -152.236553 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -374.879467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.879467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.879467 (E_RNA) where: Base-Base interactions energy: -235.265 where: short stacking energy: -112.921 Base-Backbone interact. energy: -0.659 local terms energy: -138.955547 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -279.205468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.205468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.205468 (E_RNA) where: Base-Base interactions energy: -158.491 where: short stacking energy: -79.634 Base-Backbone interact. energy: -0.105 local terms energy: -120.609257 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -784.740084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.740084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.740084 (E_RNA) where: Base-Base interactions energy: -557.675 where: short stacking energy: -241.270 Base-Backbone interact. energy: -0.373 local terms energy: -226.692245 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -71.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -700.916645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.916645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.916645 (E_RNA) where: Base-Base interactions energy: -483.650 where: short stacking energy: -211.287 Base-Backbone interact. energy: -0.945 local terms energy: -216.321473 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -62.093 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -722.014906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.014906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.014906 (E_RNA) where: Base-Base interactions energy: -501.073 where: short stacking energy: -225.004 Base-Backbone interact. energy: -0.235 local terms energy: -220.706712 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -62.784 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -652.453066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.453066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.453066 (E_RNA) where: Base-Base interactions energy: -466.675 where: short stacking energy: -191.248 Base-Backbone interact. energy: -0.107 local terms energy: -185.671824 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -637.755221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.755221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.755221 (E_RNA) where: Base-Base interactions energy: -449.556 where: short stacking energy: -193.795 Base-Backbone interact. energy: -0.553 local terms energy: -187.646442 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -561.984907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.984907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.984907 (E_RNA) where: Base-Base interactions energy: -402.570 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.112 local terms energy: -159.302198 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -35.363 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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -578.342510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.342510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342510 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -159.204 Base-Backbone interact. energy: 1.398 local terms energy: -158.036595 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -409.994681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.994681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.994681 (E_RNA) where: Base-Base interactions energy: -267.519 where: short stacking energy: -114.469 Base-Backbone interact. energy: 0.851 local terms energy: -143.327355 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -453.209639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.209639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.209639 (E_RNA) where: Base-Base interactions energy: -292.382 where: short stacking energy: -131.373 Base-Backbone interact. energy: 1.466 local terms energy: -162.293452 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -31.577 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: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -262.095511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.095511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.095511 (E_RNA) where: Base-Base interactions energy: -132.563 where: short stacking energy: -82.059 Base-Backbone interact. energy: -0.399 local terms energy: -129.133122 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -12.628 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: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -798.863474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.863474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.863474 (E_RNA) where: Base-Base interactions energy: -552.326 where: short stacking energy: -237.220 Base-Backbone interact. energy: -0.077 local terms energy: -246.460534 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -696.522925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.522925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.522925 (E_RNA) where: Base-Base interactions energy: -491.179 where: short stacking energy: -221.065 Base-Backbone interact. energy: -0.250 local terms energy: -205.094088 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -55.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -648.660480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.660480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.660480 (E_RNA) where: Base-Base interactions energy: -450.530 where: short stacking energy: -195.058 Base-Backbone interact. energy: 1.025 local terms energy: -199.155149 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -42.825 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: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -700.850882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.850882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.850882 (E_RNA) where: Base-Base interactions energy: -495.186 where: short stacking energy: -224.430 Base-Backbone interact. energy: 0.424 local terms energy: -206.088171 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -61.819 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: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -629.896696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.896696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.896696 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -183.742 Base-Backbone interact. energy: 1.184 local terms energy: -191.317365 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -46.191 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -591.015531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.015531 (E_RNA) where: Base-Base interactions energy: -422.324 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.927 local terms energy: -167.764661 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -39.080 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: 74 Temperature: 1.200000 Total energy: -594.745701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.745701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.745701 (E_RNA) where: Base-Base interactions energy: -447.068 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.378 local terms energy: -147.299950 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -458.349895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.349895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.349895 (E_RNA) where: Base-Base interactions energy: -290.668 where: short stacking energy: -135.915 Base-Backbone interact. energy: -0.785 local terms energy: -166.896950 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -399.183557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.183557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.183557 (E_RNA) where: Base-Base interactions energy: -262.587 where: short stacking energy: -138.495 Base-Backbone interact. energy: -0.368 local terms energy: -136.228550 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -20.369 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: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -258.742155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.742155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.742155 (E_RNA) where: Base-Base interactions energy: -151.147 where: short stacking energy: -78.428 Base-Backbone interact. energy: -2.056 local terms energy: -105.539089 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -789.057956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.057956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.057956 (E_RNA) where: Base-Base interactions energy: -546.877 where: short stacking energy: -242.337 Base-Backbone interact. energy: -0.615 local terms energy: -241.565863 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -68.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -701.138478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.138478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.138478 (E_RNA) where: Base-Base interactions energy: -487.015 where: short stacking energy: -229.275 Base-Backbone interact. energy: -0.558 local terms energy: -213.565509 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -664.640610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.640610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.640610 (E_RNA) where: Base-Base interactions energy: -468.595 where: short stacking energy: -209.111 Base-Backbone interact. energy: -0.363 local terms energy: -195.682995 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -56.492 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: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -691.829446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.829446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.829446 (E_RNA) where: Base-Base interactions energy: -483.231 where: short stacking energy: -204.438 Base-Backbone interact. energy: 0.373 local terms energy: -208.971189 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -639.149526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.149526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.149526 (E_RNA) where: Base-Base interactions energy: -443.788 where: short stacking energy: -197.901 Base-Backbone interact. energy: -1.724 local terms energy: -193.636962 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -603.344918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.344918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.344918 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -179.637 Base-Backbone interact. energy: -3.227 local terms energy: -181.897197 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -578.027322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.027322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.027322 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.256 local terms energy: -146.515510 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -437.678193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.678193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.678193 (E_RNA) where: Base-Base interactions energy: -291.076 where: short stacking energy: -123.714 Base-Backbone interact. energy: -0.701 local terms energy: -145.901014 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -391.159407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.159407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.159407 (E_RNA) where: Base-Base interactions energy: -244.532 where: short stacking energy: -120.673 Base-Backbone interact. energy: -0.275 local terms energy: -146.352741 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -278.651738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.651738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.651738 (E_RNA) where: Base-Base interactions energy: -167.972 where: short stacking energy: -94.876 Base-Backbone interact. energy: 1.470 local terms energy: -112.149638 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -773.638011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.638011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.638011 (E_RNA) where: Base-Base interactions energy: -543.055 where: short stacking energy: -223.354 Base-Backbone interact. energy: -1.066 local terms energy: -229.517529 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -68.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -688.249524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.249524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.249524 (E_RNA) where: Base-Base interactions energy: -467.073 where: short stacking energy: -218.487 Base-Backbone interact. energy: -0.804 local terms energy: -220.372682 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -59.328 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: 76 Temperature: 1.000000 Total energy: -699.002695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.002695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.002695 (E_RNA) where: Base-Base interactions energy: -473.565 where: short stacking energy: -198.967 Base-Backbone interact. energy: 2.244 local terms energy: -227.681511 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -642.694540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.694540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.694540 (E_RNA) where: Base-Base interactions energy: -457.345 where: short stacking energy: -200.215 Base-Backbone interact. energy: -1.708 local terms energy: -183.641659 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -45.998 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -661.129119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.129119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.129119 (E_RNA) where: Base-Base interactions energy: -469.385 where: short stacking energy: -210.884 Base-Backbone interact. energy: -0.512 local terms energy: -191.232045 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -619.859879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.859879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.859879 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.221 local terms energy: -188.001275 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -563.051500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.051500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.051500 (E_RNA) where: Base-Base interactions energy: -372.062 where: short stacking energy: -181.631 Base-Backbone interact. energy: -1.027 local terms energy: -189.963081 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -483.368281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.368281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.368281 (E_RNA) where: Base-Base interactions energy: -328.686 where: short stacking energy: -139.390 Base-Backbone interact. energy: 0.456 local terms energy: -155.137943 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -24.787 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: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -299.095071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.095071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.095071 (E_RNA) where: Base-Base interactions energy: -177.567 where: short stacking energy: -92.687 Base-Backbone interact. energy: 2.732 local terms energy: -124.259608 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -23.981 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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -365.427895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.427895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.427895 (E_RNA) where: Base-Base interactions energy: -222.194 where: short stacking energy: -102.880 Base-Backbone interact. energy: -0.301 local terms energy: -142.932883 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -787.682370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.682370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.682370 (E_RNA) where: Base-Base interactions energy: -571.175 where: short stacking energy: -231.794 Base-Backbone interact. energy: -0.551 local terms energy: -215.956982 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -63.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -731.360127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.360127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.360127 (E_RNA) where: Base-Base interactions energy: -505.913 where: short stacking energy: -224.226 Base-Backbone interact. energy: -0.077 local terms energy: -225.369812 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -59.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -685.196945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.196945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.196945 (E_RNA) where: Base-Base interactions energy: -472.048 where: short stacking energy: -212.940 Base-Backbone interact. energy: -0.484 local terms energy: -212.665398 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -57.453 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: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -662.682297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.682297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.682297 (E_RNA) where: Base-Base interactions energy: -475.351 where: short stacking energy: -220.430 Base-Backbone interact. energy: 0.124 local terms energy: -187.454717 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -632.227030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.227030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.227030 (E_RNA) where: Base-Base interactions energy: -447.818 where: short stacking energy: -196.191 Base-Backbone interact. energy: -0.090 local terms energy: -184.318649 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -47.191 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: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -609.619240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.619240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.619240 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -184.728 Base-Backbone interact. energy: 0.844 local terms energy: -182.360507 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -538.334966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.334966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.334966 (E_RNA) where: Base-Base interactions energy: -378.131 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.380 local terms energy: -159.823950 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -493.000874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.000874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.000874 (E_RNA) where: Base-Base interactions energy: -338.927 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.896 local terms energy: -153.178136 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -315.126926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.126926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.126926 (E_RNA) where: Base-Base interactions energy: -188.479 where: short stacking energy: -90.230 Base-Backbone interact. energy: -0.279 local terms energy: -126.368459 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -8.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -349.586585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.586585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.586585 (E_RNA) where: Base-Base interactions energy: -228.577 where: short stacking energy: -107.912 Base-Backbone interact. energy: 0.109 local terms energy: -121.118974 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -791.338290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.338290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.338290 (E_RNA) where: Base-Base interactions energy: -571.490 where: short stacking energy: -233.005 Base-Backbone interact. energy: -0.849 local terms energy: -218.999767 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -720.484399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.484399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.484399 (E_RNA) where: Base-Base interactions energy: -501.692 where: short stacking energy: -223.594 Base-Backbone interact. energy: -0.214 local terms energy: -218.577975 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -60.463 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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -665.700387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.700387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.700387 (E_RNA) where: Base-Base interactions energy: -460.364 where: short stacking energy: -201.659 Base-Backbone interact. energy: -0.740 local terms energy: -204.596241 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -53.987 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -664.447942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.447942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.447942 (E_RNA) where: Base-Base interactions energy: -457.502 where: short stacking energy: -196.223 Base-Backbone interact. energy: -0.835 local terms energy: -206.110485 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -56.319 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: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -575.222376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.222376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222376 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -174.327 Base-Backbone interact. energy: -1.230 local terms energy: -162.887272 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -612.149509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.149509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.149509 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -188.209 Base-Backbone interact. energy: -0.938 local terms energy: -185.286396 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -41.656 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: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -565.149991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.149991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.149991 (E_RNA) where: Base-Base interactions energy: -388.378 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.388 local terms energy: -176.384455 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -42.766 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: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -476.535497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.535497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.535497 (E_RNA) where: Base-Base interactions energy: -323.138 where: short stacking energy: -136.981 Base-Backbone interact. energy: 0.270 local terms energy: -153.666869 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -382.027715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.027715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.027715 (E_RNA) where: Base-Base interactions energy: -248.802 where: short stacking energy: -111.080 Base-Backbone interact. energy: -0.484 local terms energy: -132.741530 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -15.309 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: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -277.410964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.410964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.410964 (E_RNA) where: Base-Base interactions energy: -153.530 where: short stacking energy: -90.297 Base-Backbone interact. energy: 0.495 local terms energy: -124.375931 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -778.807271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.807271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.807271 (E_RNA) where: Base-Base interactions energy: -556.770 where: short stacking energy: -228.221 Base-Backbone interact. energy: -0.942 local terms energy: -221.095697 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -63.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -712.732614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.732614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.732614 (E_RNA) where: Base-Base interactions energy: -514.379 where: short stacking energy: -230.156 Base-Backbone interact. energy: -0.062 local terms energy: -198.291982 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -667.629967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.629967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.629967 (E_RNA) where: Base-Base interactions energy: -460.288 where: short stacking energy: -196.461 Base-Backbone interact. energy: -1.897 local terms energy: -205.444887 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -54.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -672.706341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.706341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.706341 (E_RNA) where: Base-Base interactions energy: -464.689 where: short stacking energy: -196.695 Base-Backbone interact. energy: -1.148 local terms energy: -206.870049 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -57.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -599.293840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.293840 (E_RNA) where: Base-Base interactions energy: -416.859 where: short stacking energy: -185.071 Base-Backbone interact. energy: -0.453 local terms energy: -181.982105 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -609.876948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.876948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.876948 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -190.730 Base-Backbone interact. energy: -0.292 local terms energy: -179.399126 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -545.390555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.390555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.390555 (E_RNA) where: Base-Base interactions energy: -381.543 where: short stacking energy: -167.252 Base-Backbone interact. energy: 0.196 local terms energy: -164.043673 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -477.378853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.378853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.378853 (E_RNA) where: Base-Base interactions energy: -330.745 where: short stacking energy: -138.148 Base-Backbone interact. energy: -0.386 local terms energy: -146.247713 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -16.312 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -456.182681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.182681 (E_RNA) where: Base-Base interactions energy: -303.454 where: short stacking energy: -131.037 Base-Backbone interact. energy: 0.106 local terms energy: -152.835388 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -289.727351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.727351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.727351 (E_RNA) where: Base-Base interactions energy: -160.826 where: short stacking energy: -102.910 Base-Backbone interact. energy: 1.370 local terms energy: -130.270680 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -24.750 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -767.936818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.936818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.936818 (E_RNA) where: Base-Base interactions energy: -559.442 where: short stacking energy: -229.182 Base-Backbone interact. energy: -0.256 local terms energy: -208.239089 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -62.822 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: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -711.329490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.329490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.329490 (E_RNA) where: Base-Base interactions energy: -485.131 where: short stacking energy: -216.635 Base-Backbone interact. energy: -0.168 local terms energy: -226.030562 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -63.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -687.037283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.037283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.037283 (E_RNA) where: Base-Base interactions energy: -468.210 where: short stacking energy: -208.994 Base-Backbone interact. energy: -0.927 local terms energy: -217.899592 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -61.962 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: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -646.829506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.829506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.829506 (E_RNA) where: Base-Base interactions energy: -446.048 where: short stacking energy: -195.404 Base-Backbone interact. energy: -1.132 local terms energy: -199.649797 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -612.288590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.288590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.288590 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -195.577 Base-Backbone interact. energy: -0.077 local terms energy: -172.455227 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -578.406060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.406060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406060 (E_RNA) where: Base-Base interactions energy: -388.328 where: short stacking energy: -172.193 Base-Backbone interact. energy: -1.082 local terms energy: -188.995466 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -573.711540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.711540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711540 (E_RNA) where: Base-Base interactions energy: -400.771 where: short stacking energy: -181.115 Base-Backbone interact. energy: -1.456 local terms energy: -171.484315 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -486.202757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.202757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.202757 (E_RNA) where: Base-Base interactions energy: -338.418 where: short stacking energy: -149.222 Base-Backbone interact. energy: 0.235 local terms energy: -148.020486 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -23.544 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -414.417040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.417040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.417040 (E_RNA) where: Base-Base interactions energy: -274.228 where: short stacking energy: -112.061 Base-Backbone interact. energy: -1.289 local terms energy: -138.899747 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -16.770 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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -282.952049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.952049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.952049 (E_RNA) where: Base-Base interactions energy: -155.280 where: short stacking energy: -80.837 Base-Backbone interact. energy: 0.289 local terms energy: -127.960968 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: 0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -785.219878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.219878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.219878 (E_RNA) where: Base-Base interactions energy: -564.561 where: short stacking energy: -243.515 Base-Backbone interact. energy: -0.124 local terms energy: -220.535288 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -62.285 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -689.074062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.074062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.074062 (E_RNA) where: Base-Base interactions energy: -479.596 where: short stacking energy: -212.856 Base-Backbone interact. energy: -1.451 local terms energy: -208.027472 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -62.459 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -691.306478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.306478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.306478 (E_RNA) where: Base-Base interactions energy: -480.585 where: short stacking energy: -211.289 Base-Backbone interact. energy: 0.130 local terms energy: -210.852036 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -57.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -658.936210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.936210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.936210 (E_RNA) where: Base-Base interactions energy: -462.114 where: short stacking energy: -201.403 Base-Backbone interact. energy: -0.083 local terms energy: -196.739159 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -48.486 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -629.348002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.348002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.348002 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -187.351 Base-Backbone interact. energy: -0.366 local terms energy: -197.193715 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -45.579 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: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -596.875259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.875259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.875259 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -181.189 Base-Backbone interact. energy: 1.293 local terms energy: -179.542402 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -44.121 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -575.578564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.578564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.578564 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -179.244 Base-Backbone interact. energy: -0.350 local terms energy: -175.569863 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -45.878 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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -510.644110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.644110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.644110 (E_RNA) where: Base-Base interactions energy: -344.204 where: short stacking energy: -145.112 Base-Backbone interact. energy: 0.763 local terms energy: -167.203308 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -37.936 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: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -411.037120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.037120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.037120 (E_RNA) where: Base-Base interactions energy: -268.530 where: short stacking energy: -108.813 Base-Backbone interact. energy: -0.617 local terms energy: -141.890088 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -11.337 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: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -314.274817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.274817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.274817 (E_RNA) where: Base-Base interactions energy: -186.839 where: short stacking energy: -102.580 Base-Backbone interact. energy: -0.674 local terms energy: -126.761182 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -10.027 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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -788.618143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.618143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.618143 (E_RNA) where: Base-Base interactions energy: -574.974 where: short stacking energy: -237.417 Base-Backbone interact. energy: -0.253 local terms energy: -213.390918 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -685.170665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.170665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.170665 (E_RNA) where: Base-Base interactions energy: -481.411 where: short stacking energy: -228.729 Base-Backbone interact. energy: 0.636 local terms energy: -204.395651 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -51.550 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -715.257019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.257019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.257019 (E_RNA) where: Base-Base interactions energy: -506.584 where: short stacking energy: -234.112 Base-Backbone interact. energy: -0.350 local terms energy: -208.323628 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -64.475 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: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -664.633941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.633941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.633941 (E_RNA) where: Base-Base interactions energy: -469.245 where: short stacking energy: -198.253 Base-Backbone interact. energy: -0.947 local terms energy: -194.441917 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -658.057421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.057421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.057421 (E_RNA) where: Base-Base interactions energy: -461.520 where: short stacking energy: -221.124 Base-Backbone interact. energy: -0.068 local terms energy: -196.469774 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -54.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -622.357094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.357094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.357094 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -185.752 Base-Backbone interact. energy: -1.137 local terms energy: -190.609884 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -517.613817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.613817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.613817 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -140.446 Base-Backbone interact. energy: -0.688 local terms energy: -158.357199 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -30.039 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: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -516.692988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.692988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.692988 (E_RNA) where: Base-Base interactions energy: -360.324 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.854 local terms energy: -155.514426 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -419.933100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.933100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.933100 (E_RNA) where: Base-Base interactions energy: -266.654 where: short stacking energy: -102.452 Base-Backbone interact. energy: -1.295 local terms energy: -151.983776 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -17.916 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: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -301.195330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.195330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.195330 (E_RNA) where: Base-Base interactions energy: -178.662 where: short stacking energy: -92.305 Base-Backbone interact. energy: 1.122 local terms energy: -123.655290 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -24.923 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -792.395326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.395326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.395326 (E_RNA) where: Base-Base interactions energy: -563.783 where: short stacking energy: -231.195 Base-Backbone interact. energy: -0.454 local terms energy: -228.158238 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -733.875448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.875448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.875448 (E_RNA) where: Base-Base interactions energy: -505.884 where: short stacking energy: -227.563 Base-Backbone interact. energy: -1.034 local terms energy: -226.957995 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -685.010889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.010889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.010889 (E_RNA) where: Base-Base interactions energy: -485.199 where: short stacking energy: -212.955 Base-Backbone interact. energy: 0.074 local terms energy: -199.885888 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -645.374062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.374062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.374062 (E_RNA) where: Base-Base interactions energy: -450.833 where: short stacking energy: -195.385 Base-Backbone interact. energy: -0.795 local terms energy: -193.746158 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -644.390747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.390747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.390747 (E_RNA) where: Base-Base interactions energy: -454.017 where: short stacking energy: -185.745 Base-Backbone interact. energy: 0.205 local terms energy: -190.578814 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -45.213 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: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -619.559950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.559950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.559950 (E_RNA) where: Base-Base interactions energy: -447.368 where: short stacking energy: -177.851 Base-Backbone interact. energy: -1.731 local terms energy: -170.461017 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -517.709654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.709654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.709654 (E_RNA) where: Base-Base interactions energy: -358.805 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.168 local terms energy: -158.736861 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -538.295424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.295424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.295424 (E_RNA) where: Base-Base interactions energy: -385.118 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.147 local terms energy: -153.030816 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -40.821 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: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -417.861706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.861706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.861706 (E_RNA) where: Base-Base interactions energy: -280.645 where: short stacking energy: -126.393 Base-Backbone interact. energy: -0.868 local terms energy: -136.348838 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -307.763474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.763474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.763474 (E_RNA) where: Base-Base interactions energy: -183.360 where: short stacking energy: -107.783 Base-Backbone interact. energy: -0.663 local terms energy: -123.740044 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -12.005 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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -780.654248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.654248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.654248 (E_RNA) where: Base-Base interactions energy: -559.584 where: short stacking energy: -231.781 Base-Backbone interact. energy: -0.810 local terms energy: -220.260647 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -63.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -717.846808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.846808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.846808 (E_RNA) where: Base-Base interactions energy: -488.072 where: short stacking energy: -215.929 Base-Backbone interact. energy: -0.953 local terms energy: -228.821447 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -59.909 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: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -671.855915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.855915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.855915 (E_RNA) where: Base-Base interactions energy: -485.192 where: short stacking energy: -214.185 Base-Backbone interact. energy: -0.547 local terms energy: -186.116081 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -672.409495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.409495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.409495 (E_RNA) where: Base-Base interactions energy: -470.905 where: short stacking energy: -200.747 Base-Backbone interact. energy: -0.307 local terms energy: -201.197375 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -57.822 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -635.845793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.845793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.845793 (E_RNA) where: Base-Base interactions energy: -448.562 where: short stacking energy: -201.955 Base-Backbone interact. energy: -1.107 local terms energy: -186.176994 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -580.169442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.169442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.169442 (E_RNA) where: Base-Base interactions energy: -415.297 where: short stacking energy: -178.700 Base-Backbone interact. energy: -0.356 local terms energy: -164.515597 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -554.060293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.060293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.060293 (E_RNA) where: Base-Base interactions energy: -370.940 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.077 local terms energy: -183.043755 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -499.767696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.767696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.767696 (E_RNA) where: Base-Base interactions energy: -341.072 where: short stacking energy: -149.404 Base-Backbone interact. energy: -0.982 local terms energy: -157.714298 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -21.558 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -407.676031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.676031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.676031 (E_RNA) where: Base-Base interactions energy: -280.537 where: short stacking energy: -133.171 Base-Backbone interact. energy: 2.083 local terms energy: -129.221973 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -22.706 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: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -297.325312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.325312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.325312 (E_RNA) where: Base-Base interactions energy: -163.927 where: short stacking energy: -96.808 Base-Backbone interact. energy: 0.743 local terms energy: -134.141179 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -17.450 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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -792.477448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.477448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.477448 (E_RNA) where: Base-Base interactions energy: -569.602 where: short stacking energy: -240.023 Base-Backbone interact. energy: -0.890 local terms energy: -221.985329 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -63.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -732.629098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.629098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.629098 (E_RNA) where: Base-Base interactions energy: -519.581 where: short stacking energy: -241.906 Base-Backbone interact. energy: -0.127 local terms energy: -212.921041 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -66.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -666.250689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.250689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.250689 (E_RNA) where: Base-Base interactions energy: -475.234 where: short stacking energy: -218.393 Base-Backbone interact. energy: 1.072 local terms energy: -192.088531 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -631.758971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.758971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.758971 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -190.892 Base-Backbone interact. energy: -1.914 local terms energy: -201.804747 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -652.286447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.286447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.286447 (E_RNA) where: Base-Base interactions energy: -455.587 where: short stacking energy: -202.027 Base-Backbone interact. energy: -0.957 local terms energy: -195.741974 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -570.616177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.616177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.616177 (E_RNA) where: Base-Base interactions energy: -392.860 where: short stacking energy: -165.340 Base-Backbone interact. energy: -1.962 local terms energy: -175.793702 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -45.373 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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -541.416301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.416301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.416301 (E_RNA) where: Base-Base interactions energy: -383.539 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.527 local terms energy: -157.349612 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -15.718 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -502.811713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.811713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.811713 (E_RNA) where: Base-Base interactions energy: -345.171 where: short stacking energy: -149.604 Base-Backbone interact. energy: -2.068 local terms energy: -155.573241 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -413.697778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.697778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.697778 (E_RNA) where: Base-Base interactions energy: -272.074 where: short stacking energy: -122.858 Base-Backbone interact. energy: -0.340 local terms energy: -141.284031 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -254.249736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.249736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.249736 (E_RNA) where: Base-Base interactions energy: -131.916 where: short stacking energy: -69.373 Base-Backbone interact. energy: 0.193 local terms energy: -122.526610 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: 2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -779.971327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.971327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.971327 (E_RNA) where: Base-Base interactions energy: -547.670 where: short stacking energy: -233.312 Base-Backbone interact. energy: -0.692 local terms energy: -231.609444 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -64.713 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: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -709.861714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.861714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.861714 (E_RNA) where: Base-Base interactions energy: -489.199 where: short stacking energy: -219.914 Base-Backbone interact. energy: 0.465 local terms energy: -221.127146 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -63.549 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: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -677.385370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.385370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.385370 (E_RNA) where: Base-Base interactions energy: -476.301 where: short stacking energy: -211.010 Base-Backbone interact. energy: -0.857 local terms energy: -200.227350 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -53.103 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: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -662.132111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.132111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.132111 (E_RNA) where: Base-Base interactions energy: -455.389 where: short stacking energy: -195.704 Base-Backbone interact. energy: 0.415 local terms energy: -207.157915 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -651.401788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.401788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.401788 (E_RNA) where: Base-Base interactions energy: -446.348 where: short stacking energy: -200.876 Base-Backbone interact. energy: -0.970 local terms energy: -204.084095 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -63.185 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -569.327207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.327207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327207 (E_RNA) where: Base-Base interactions energy: -392.445 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.373 local terms energy: -176.509144 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -547.619053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.619053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.619053 (E_RNA) where: Base-Base interactions energy: -383.096 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.522 local terms energy: -164.000892 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -28.256 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: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -530.289644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.289644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.289644 (E_RNA) where: Base-Base interactions energy: -371.457 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.468 local terms energy: -158.364688 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -441.406748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.406748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.406748 (E_RNA) where: Base-Base interactions energy: -314.500 where: short stacking energy: -127.836 Base-Backbone interact. energy: 0.940 local terms energy: -127.846465 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -12.942 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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -310.252816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.252816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.252816 (E_RNA) where: Base-Base interactions energy: -178.021 where: short stacking energy: -105.625 Base-Backbone interact. energy: 0.791 local terms energy: -133.022778 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -7.558 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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -785.069574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.069574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.069574 (E_RNA) where: Base-Base interactions energy: -559.416 where: short stacking energy: -236.916 Base-Backbone interact. energy: -0.803 local terms energy: -224.851457 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -63.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -690.520621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.520621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.520621 (E_RNA) where: Base-Base interactions energy: -473.336 where: short stacking energy: -222.969 Base-Backbone interact. energy: -0.124 local terms energy: -217.059973 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -60.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -713.160485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.160485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.160485 (E_RNA) where: Base-Base interactions energy: -497.172 where: short stacking energy: -224.705 Base-Backbone interact. energy: -1.660 local terms energy: -214.328491 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -645.856265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.856265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.856265 (E_RNA) where: Base-Base interactions energy: -437.374 where: short stacking energy: -191.545 Base-Backbone interact. energy: -1.222 local terms energy: -207.260528 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -52.989 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: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -657.366500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.366500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.366500 (E_RNA) where: Base-Base interactions energy: -466.936 where: short stacking energy: -197.747 Base-Backbone interact. energy: -1.123 local terms energy: -189.307472 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -606.651613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.651613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.651613 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -192.036 Base-Backbone interact. energy: -1.501 local terms energy: -189.321474 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -502.754272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.754272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.754272 (E_RNA) where: Base-Base interactions energy: -350.846 where: short stacking energy: -133.023 Base-Backbone interact. energy: -2.075 local terms energy: -149.833237 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -527.170378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.170378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.170378 (E_RNA) where: Base-Base interactions energy: -361.293 where: short stacking energy: -156.815 Base-Backbone interact. energy: 1.230 local terms energy: -167.107110 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -456.611926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.611926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.611926 (E_RNA) where: Base-Base interactions energy: -316.131 where: short stacking energy: -142.071 Base-Backbone interact. energy: -0.415 local terms energy: -140.066617 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -358.219344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.219344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.219344 (E_RNA) where: Base-Base interactions energy: -215.161 where: short stacking energy: -93.059 Base-Backbone interact. energy: -0.947 local terms energy: -142.110805 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -13.147 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: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -787.848804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.848804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.848804 (E_RNA) where: Base-Base interactions energy: -561.129 where: short stacking energy: -234.003 Base-Backbone interact. energy: -0.060 local terms energy: -226.659641 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -65.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -685.835647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.835647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.835647 (E_RNA) where: Base-Base interactions energy: -468.417 where: short stacking energy: -206.842 Base-Backbone interact. energy: -1.067 local terms energy: -216.351425 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -53.825 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: 88 Temperature: 1.000000 Total energy: -709.839143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.839143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.839143 (E_RNA) where: Base-Base interactions energy: -487.163 where: short stacking energy: -221.467 Base-Backbone interact. energy: 0.208 local terms energy: -222.883862 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -647.959757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.959757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.959757 (E_RNA) where: Base-Base interactions energy: -449.378 where: short stacking energy: -181.260 Base-Backbone interact. energy: -1.186 local terms energy: -197.395365 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -617.856036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.856036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.856036 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -182.414 Base-Backbone interact. energy: -1.462 local terms energy: -198.497884 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -46.372 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: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -606.610426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.610426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.610426 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -177.889 Base-Backbone interact. energy: 3.781 local terms energy: -192.548626 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -565.248867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.248867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.248867 (E_RNA) where: Base-Base interactions energy: -387.038 where: short stacking energy: -180.058 Base-Backbone interact. energy: -1.041 local terms energy: -177.169936 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -509.437980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.437980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.437980 (E_RNA) where: Base-Base interactions energy: -354.834 where: short stacking energy: -156.931 Base-Backbone interact. energy: 4.994 local terms energy: -159.597809 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -39.098 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -491.898139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.898139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.898139 (E_RNA) where: Base-Base interactions energy: -336.828 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.555 local terms energy: -154.514644 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -37.231 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: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -304.155709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.155709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.155709 (E_RNA) where: Base-Base interactions energy: -173.739 where: short stacking energy: -93.227 Base-Backbone interact. energy: -1.627 local terms energy: -128.790025 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -17.943 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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -777.928517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.928517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.928517 (E_RNA) where: Base-Base interactions energy: -555.536 where: short stacking energy: -233.791 Base-Backbone interact. energy: -0.632 local terms energy: -221.760373 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -63.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -739.361294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.361294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.361294 (E_RNA) where: Base-Base interactions energy: -516.598 where: short stacking energy: -223.507 Base-Backbone interact. energy: -2.099 local terms energy: -220.664077 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -60.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -674.509480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.509480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.509480 (E_RNA) where: Base-Base interactions energy: -471.415 where: short stacking energy: -203.056 Base-Backbone interact. energy: -0.370 local terms energy: -202.724142 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -657.445357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.445357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.445357 (E_RNA) where: Base-Base interactions energy: -458.408 where: short stacking energy: -199.074 Base-Backbone interact. energy: -0.492 local terms energy: -198.545199 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -616.624144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.624144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.624144 (E_RNA) where: Base-Base interactions energy: -415.446 where: short stacking energy: -200.061 Base-Backbone interact. energy: -0.455 local terms energy: -200.722666 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -632.390698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.390698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.390698 (E_RNA) where: Base-Base interactions energy: -430.033 where: short stacking energy: -195.199 Base-Backbone interact. energy: 0.594 local terms energy: -202.951808 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -50.449 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: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -585.634167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.634167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.634167 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -185.403 Base-Backbone interact. energy: -0.243 local terms energy: -177.154697 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -513.800135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.800135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.800135 (E_RNA) where: Base-Base interactions energy: -341.410 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.757 local terms energy: -171.633673 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -431.160463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.160463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.160463 (E_RNA) where: Base-Base interactions energy: -277.434 where: short stacking energy: -120.086 Base-Backbone interact. energy: -1.558 local terms energy: -152.168332 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -23.838 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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -359.628694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.628694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.628694 (E_RNA) where: Base-Base interactions energy: -215.980 where: short stacking energy: -113.206 Base-Backbone interact. energy: -0.750 local terms energy: -142.898030 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -20.130 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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -774.881355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.881355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.881355 (E_RNA) where: Base-Base interactions energy: -546.920 where: short stacking energy: -224.139 Base-Backbone interact. energy: -0.734 local terms energy: -227.226378 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -741.557097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.557097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.557097 (E_RNA) where: Base-Base interactions energy: -525.577 where: short stacking energy: -226.339 Base-Backbone interact. energy: -1.791 local terms energy: -214.189593 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -61.432 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: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -694.697471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.697471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.697471 (E_RNA) where: Base-Base interactions energy: -483.158 where: short stacking energy: -208.980 Base-Backbone interact. energy: -1.951 local terms energy: -209.588646 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -648.532009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.532009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.532009 (E_RNA) where: Base-Base interactions energy: -454.538 where: short stacking energy: -198.165 Base-Backbone interact. energy: -0.743 local terms energy: -193.250796 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -53.294 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: 90 Temperature: 1.100000 Total energy: -639.948952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.948952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.948952 (E_RNA) where: Base-Base interactions energy: -454.777 where: short stacking energy: -192.625 Base-Backbone interact. energy: -0.370 local terms energy: -184.802174 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -49.056 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: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -573.263377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.263377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.263377 (E_RNA) where: Base-Base interactions energy: -394.014 where: short stacking energy: -163.979 Base-Backbone interact. energy: 1.514 local terms energy: -180.763830 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -598.041695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.041695 (E_RNA) where: Base-Base interactions energy: -413.918 where: short stacking energy: -178.016 Base-Backbone interact. energy: -0.508 local terms energy: -183.616058 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.443 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: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -502.013857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.013857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.013857 (E_RNA) where: Base-Base interactions energy: -339.501 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.351 local terms energy: -162.161775 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -34.871 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: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -403.230302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.230302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.230302 (E_RNA) where: Base-Base interactions energy: -253.879 where: short stacking energy: -103.678 Base-Backbone interact. energy: 1.166 local terms energy: -150.517302 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -24.368 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: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -413.846840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.846840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.846840 (E_RNA) where: Base-Base interactions energy: -267.479 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.831 local terms energy: -145.537495 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -25.533 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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -798.767926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.767926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.767926 (E_RNA) where: Base-Base interactions energy: -563.743 where: short stacking energy: -231.417 Base-Backbone interact. energy: -0.394 local terms energy: -234.631918 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -64.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -732.101111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.101111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.101111 (E_RNA) where: Base-Base interactions energy: -520.430 where: short stacking energy: -215.295 Base-Backbone interact. energy: -1.749 local terms energy: -209.922860 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -60.458 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: 91 Temperature: 1.000000 Total energy: -696.627292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.627292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.627292 (E_RNA) where: Base-Base interactions energy: -486.620 where: short stacking energy: -207.255 Base-Backbone interact. energy: -0.866 local terms energy: -209.141062 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -671.577371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.577371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.577371 (E_RNA) where: Base-Base interactions energy: -462.159 where: short stacking energy: -210.247 Base-Backbone interact. energy: -0.122 local terms energy: -209.296899 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -57.716 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: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -645.893817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.893817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.893817 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -191.024 Base-Backbone interact. energy: -0.980 local terms energy: -204.095595 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -52.072 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: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -613.938027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.938027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.938027 (E_RNA) where: Base-Base interactions energy: -433.863 where: short stacking energy: -182.528 Base-Backbone interact. energy: -0.738 local terms energy: -179.336916 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -38.073 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: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -545.261791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.261791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.261791 (E_RNA) where: Base-Base interactions energy: -365.966 where: short stacking energy: -183.757 Base-Backbone interact. energy: -0.132 local terms energy: -179.163501 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -492.960934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.960934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.960934 (E_RNA) where: Base-Base interactions energy: -339.379 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.610 local terms energy: -152.972358 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -36.772 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: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -378.273235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.273235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.273235 (E_RNA) where: Base-Base interactions energy: -237.060 where: short stacking energy: -108.103 Base-Backbone interact. energy: -0.174 local terms energy: -141.039415 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -420.307651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.307651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.307651 (E_RNA) where: Base-Base interactions energy: -280.060 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.912 local terms energy: -139.335548 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -780.179446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.179446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.179446 (E_RNA) where: Base-Base interactions energy: -553.909 where: short stacking energy: -232.615 Base-Backbone interact. energy: -0.117 local terms energy: -226.153767 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -61.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -725.648693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.648693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.648693 (E_RNA) where: Base-Base interactions energy: -524.829 where: short stacking energy: -224.076 Base-Backbone interact. energy: -0.362 local terms energy: -200.457390 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -60.496 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: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -706.722898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.722898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.722898 (E_RNA) where: Base-Base interactions energy: -502.356 where: short stacking energy: -214.508 Base-Backbone interact. energy: 0.132 local terms energy: -204.498524 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -661.091695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.091695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.091695 (E_RNA) where: Base-Base interactions energy: -469.904 where: short stacking energy: -205.125 Base-Backbone interact. energy: 1.625 local terms energy: -192.812465 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -646.229058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.229058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.229058 (E_RNA) where: Base-Base interactions energy: -448.960 where: short stacking energy: -194.639 Base-Backbone interact. energy: -0.220 local terms energy: -197.048941 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -61.089 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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -583.067076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.067076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.067076 (E_RNA) where: Base-Base interactions energy: -408.752 where: short stacking energy: -174.704 Base-Backbone interact. energy: -0.547 local terms energy: -173.768282 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -559.784869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.784869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.784869 (E_RNA) where: Base-Base interactions energy: -372.399 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.223 local terms energy: -187.163011 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -45.440 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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -498.444952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.444952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.444952 (E_RNA) where: Base-Base interactions energy: -334.247 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.807 local terms energy: -163.390780 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -25.550 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: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -402.588423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.588423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.588423 (E_RNA) where: Base-Base interactions energy: -277.093 where: short stacking energy: -107.641 Base-Backbone interact. energy: -1.171 local terms energy: -124.324107 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -375.804444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.804444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.804444 (E_RNA) where: Base-Base interactions energy: -235.322 where: short stacking energy: -101.140 Base-Backbone interact. energy: -0.079 local terms energy: -140.403275 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -788.479379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.479379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.479379 (E_RNA) where: Base-Base interactions energy: -565.974 where: short stacking energy: -237.991 Base-Backbone interact. energy: -0.355 local terms energy: -222.149919 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -64.476 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -739.280087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.280087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.280087 (E_RNA) where: Base-Base interactions energy: -517.336 where: short stacking energy: -219.103 Base-Backbone interact. energy: -0.690 local terms energy: -221.254157 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -54.306 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -691.534268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.534268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.534268 (E_RNA) where: Base-Base interactions energy: -479.444 where: short stacking energy: -184.011 Base-Backbone interact. energy: -2.726 local terms energy: -209.365041 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -55.561 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: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -654.777432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.777432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.777432 (E_RNA) where: Base-Base interactions energy: -454.713 where: short stacking energy: -189.138 Base-Backbone interact. energy: -1.180 local terms energy: -198.884317 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -50.496 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -632.145339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.145339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.145339 (E_RNA) where: Base-Base interactions energy: -430.111 where: short stacking energy: -193.440 Base-Backbone interact. energy: -1.022 local terms energy: -201.012258 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -598.646658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.646658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646658 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -180.561 Base-Backbone interact. energy: -0.261 local terms energy: -167.062179 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -552.073619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.073619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.073619 (E_RNA) where: Base-Base interactions energy: -386.196 where: short stacking energy: -162.123 Base-Backbone interact. energy: -1.314 local terms energy: -164.563934 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -35.612 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -432.669067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.669067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.669067 (E_RNA) where: Base-Base interactions energy: -278.932 where: short stacking energy: -134.941 Base-Backbone interact. energy: -0.214 local terms energy: -153.522958 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -471.268341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.268341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.268341 (E_RNA) where: Base-Base interactions energy: -309.233 where: short stacking energy: -126.339 Base-Backbone interact. energy: -0.674 local terms energy: -161.360939 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -415.533350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.533350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.533350 (E_RNA) where: Base-Base interactions energy: -273.020 where: short stacking energy: -119.349 Base-Backbone interact. energy: -0.723 local terms energy: -141.790761 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -781.331029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.331029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.331029 (E_RNA) where: Base-Base interactions energy: -556.598 where: short stacking energy: -232.519 Base-Backbone interact. energy: -0.138 local terms energy: -224.594396 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -728.468072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.468072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.468072 (E_RNA) where: Base-Base interactions energy: -524.916 where: short stacking energy: -216.555 Base-Backbone interact. energy: 1.335 local terms energy: -204.887045 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -61.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -690.679859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.679859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.679859 (E_RNA) where: Base-Base interactions energy: -490.197 where: short stacking energy: -189.370 Base-Backbone interact. energy: -1.301 local terms energy: -199.181163 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -641.067077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.067077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.067077 (E_RNA) where: Base-Base interactions energy: -455.923 where: short stacking energy: -194.874 Base-Backbone interact. energy: -0.256 local terms energy: -184.888095 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -656.580319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.580319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.580319 (E_RNA) where: Base-Base interactions energy: -458.768 where: short stacking energy: -204.972 Base-Backbone interact. energy: 0.852 local terms energy: -198.663954 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -610.841334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.841334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.841334 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -187.045 Base-Backbone interact. energy: -1.576 local terms energy: -183.200114 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -575.675283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.675283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.675283 (E_RNA) where: Base-Base interactions energy: -379.192 where: short stacking energy: -162.743 Base-Backbone interact. energy: -1.189 local terms energy: -195.294432 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -454.155750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.155750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.155750 (E_RNA) where: Base-Base interactions energy: -294.183 where: short stacking energy: -130.972 Base-Backbone interact. energy: -0.686 local terms energy: -159.286753 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -29.164 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -458.692153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.692153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.692153 (E_RNA) where: Base-Base interactions energy: -323.715 where: short stacking energy: -133.161 Base-Backbone interact. energy: -0.316 local terms energy: -134.660565 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -26.427 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: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -396.026524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.026524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.026524 (E_RNA) where: Base-Base interactions energy: -251.034 where: short stacking energy: -120.356 Base-Backbone interact. energy: -0.301 local terms energy: -144.691466 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.577 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -777.130710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.130710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.130710 (E_RNA) where: Base-Base interactions energy: -548.764 where: short stacking energy: -222.174 Base-Backbone interact. energy: -1.766 local terms energy: -226.600485 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -62.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -736.947646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.947646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.947646 (E_RNA) where: Base-Base interactions energy: -525.627 where: short stacking energy: -228.634 Base-Backbone interact. energy: 1.400 local terms energy: -212.719961 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -60.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -689.107990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.107990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.107990 (E_RNA) where: Base-Base interactions energy: -495.492 where: short stacking energy: -194.927 Base-Backbone interact. energy: 0.201 local terms energy: -193.817580 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -55.731 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -653.272121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.272121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.272121 (E_RNA) where: Base-Base interactions energy: -454.366 where: short stacking energy: -211.590 Base-Backbone interact. energy: 1.469 local terms energy: -200.375370 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -640.670486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.670486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.670486 (E_RNA) where: Base-Base interactions energy: -445.519 where: short stacking energy: -195.066 Base-Backbone interact. energy: -0.282 local terms energy: -194.870112 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -53.325 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: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -608.885066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.885066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.885066 (E_RNA) where: Base-Base interactions energy: -419.685 where: short stacking energy: -189.643 Base-Backbone interact. energy: -0.856 local terms energy: -188.343564 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -590.853645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.853645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.853645 (E_RNA) where: Base-Base interactions energy: -414.057 where: short stacking energy: -177.531 Base-Backbone interact. energy: -1.212 local terms energy: -175.584388 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -464.436551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.436551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.436551 (E_RNA) where: Base-Base interactions energy: -300.898 where: short stacking energy: -140.111 Base-Backbone interact. energy: -0.966 local terms energy: -162.572561 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -445.112188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.112188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.112188 (E_RNA) where: Base-Base interactions energy: -291.764 where: short stacking energy: -117.792 Base-Backbone interact. energy: -1.292 local terms energy: -152.056823 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -378.094943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.094943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.094943 (E_RNA) where: Base-Base interactions energy: -228.704 where: short stacking energy: -114.082 Base-Backbone interact. energy: 1.400 local terms energy: -150.790765 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -786.532727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.532727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.532727 (E_RNA) where: Base-Base interactions energy: -563.460 where: short stacking energy: -234.508 Base-Backbone interact. energy: -0.070 local terms energy: -223.002637 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -64.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -731.036101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.036101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.036101 (E_RNA) where: Base-Base interactions energy: -524.024 where: short stacking energy: -226.682 Base-Backbone interact. energy: -0.585 local terms energy: -206.426777 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -56.341 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: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -693.450588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.450588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.450588 (E_RNA) where: Base-Base interactions energy: -476.313 where: short stacking energy: -202.118 Base-Backbone interact. energy: -2.305 local terms energy: -214.833048 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -60.477 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: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -653.724612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.724612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.724612 (E_RNA) where: Base-Base interactions energy: -456.253 where: short stacking energy: -196.340 Base-Backbone interact. energy: -0.801 local terms energy: -196.670957 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -649.395210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.395210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.395210 (E_RNA) where: Base-Base interactions energy: -446.665 where: short stacking energy: -200.711 Base-Backbone interact. energy: -0.115 local terms energy: -202.615065 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -59.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -625.287947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.287947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.287947 (E_RNA) where: Base-Base interactions energy: -434.162 where: short stacking energy: -189.894 Base-Backbone interact. energy: -0.805 local terms energy: -190.321503 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -580.668403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.668403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.668403 (E_RNA) where: Base-Base interactions energy: -402.121 where: short stacking energy: -185.366 Base-Backbone interact. energy: -0.706 local terms energy: -177.842341 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -51.900 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: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -439.720873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.720873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.720873 (E_RNA) where: Base-Base interactions energy: -293.943 where: short stacking energy: -144.688 Base-Backbone interact. energy: 0.190 local terms energy: -145.968056 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -16.786 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -458.790998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.790998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.790998 (E_RNA) where: Base-Base interactions energy: -297.995 where: short stacking energy: -117.142 Base-Backbone interact. energy: -0.184 local terms energy: -160.612546 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -334.676671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.676671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.676671 (E_RNA) where: Base-Base interactions energy: -202.416 where: short stacking energy: -96.420 Base-Backbone interact. energy: -1.124 local terms energy: -131.136024 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -788.085228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.085228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.085228 (E_RNA) where: Base-Base interactions energy: -562.631 where: short stacking energy: -228.622 Base-Backbone interact. energy: -0.843 local terms energy: -224.611273 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -65.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -696.087399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.087399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.087399 (E_RNA) where: Base-Base interactions energy: -481.991 where: short stacking energy: -216.923 Base-Backbone interact. energy: 0.492 local terms energy: -214.587891 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -713.072486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.072486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.072486 (E_RNA) where: Base-Base interactions energy: -517.279 where: short stacking energy: -224.185 Base-Backbone interact. energy: -1.246 local terms energy: -194.547343 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -667.708164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.708164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.708164 (E_RNA) where: Base-Base interactions energy: -465.904 where: short stacking energy: -207.057 Base-Backbone interact. energy: -0.332 local terms energy: -201.471538 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -660.966589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.966589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.966589 (E_RNA) where: Base-Base interactions energy: -458.229 where: short stacking energy: -208.173 Base-Backbone interact. energy: -1.127 local terms energy: -201.610547 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -55.807 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: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -612.687858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.687858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.687858 (E_RNA) where: Base-Base interactions energy: -413.554 where: short stacking energy: -184.627 Base-Backbone interact. energy: -0.231 local terms energy: -198.903636 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -540.502746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.502746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.502746 (E_RNA) where: Base-Base interactions energy: -374.369 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.845 local terms energy: -165.288605 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -29.135 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: 97 Temperature: 1.250000 Total energy: -459.192328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.192328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.192328 (E_RNA) where: Base-Base interactions energy: -295.971 where: short stacking energy: -127.674 Base-Backbone interact. energy: 0.666 local terms energy: -163.886839 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -16.112 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -354.979910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.979910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.979910 (E_RNA) where: Base-Base interactions energy: -229.529 where: short stacking energy: -100.113 Base-Backbone interact. energy: 2.146 local terms energy: -127.597259 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -12.106 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: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -351.629420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.629420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.629420 (E_RNA) where: Base-Base interactions energy: -217.684 where: short stacking energy: -108.358 Base-Backbone interact. energy: 1.269 local terms energy: -135.214018 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -778.421897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.421897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.421897 (E_RNA) where: Base-Base interactions energy: -557.440 where: short stacking energy: -228.134 Base-Backbone interact. energy: -0.823 local terms energy: -220.159607 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -63.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -698.351739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.351739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.351739 (E_RNA) where: Base-Base interactions energy: -487.203 where: short stacking energy: -215.976 Base-Backbone interact. energy: -0.620 local terms energy: -210.528934 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -713.760847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.760847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.760847 (E_RNA) where: Base-Base interactions energy: -492.579 where: short stacking energy: -207.729 Base-Backbone interact. energy: -0.767 local terms energy: -220.414846 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -54.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -665.506664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.506664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.506664 (E_RNA) where: Base-Base interactions energy: -467.083 where: short stacking energy: -194.166 Base-Backbone interact. energy: -1.155 local terms energy: -197.268640 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -646.328739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.328739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.328739 (E_RNA) where: Base-Base interactions energy: -448.878 where: short stacking energy: -206.349 Base-Backbone interact. energy: 0.585 local terms energy: -198.035757 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -618.629574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.629574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.629574 (E_RNA) where: Base-Base interactions energy: -412.392 where: short stacking energy: -185.756 Base-Backbone interact. energy: -0.744 local terms energy: -205.493755 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -54.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -498.915164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.915164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.915164 (E_RNA) where: Base-Base interactions energy: -333.683 where: short stacking energy: -158.458 Base-Backbone interact. energy: 1.098 local terms energy: -166.329341 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -36.164 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: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -550.718858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.718858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.718858 (E_RNA) where: Base-Base interactions energy: -387.068 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.286 local terms energy: -163.364773 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -395.378053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.378053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.378053 (E_RNA) where: Base-Base interactions energy: -272.782 where: short stacking energy: -99.560 Base-Backbone interact. energy: 2.195 local terms energy: -124.791303 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -337.349724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.349724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.349724 (E_RNA) where: Base-Base interactions energy: -208.387 where: short stacking energy: -109.366 Base-Backbone interact. energy: -0.548 local terms energy: -128.414651 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -13.358 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -777.339953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.339953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.339953 (E_RNA) where: Base-Base interactions energy: -560.678 where: short stacking energy: -221.945 Base-Backbone interact. energy: -0.422 local terms energy: -216.239882 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -723.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.569860 (E_RNA) where: Base-Base interactions energy: -512.718 where: short stacking energy: -220.492 Base-Backbone interact. energy: -0.012 local terms energy: -210.840085 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -57.742 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -685.587055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.587055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.587055 (E_RNA) where: Base-Base interactions energy: -475.636 where: short stacking energy: -196.160 Base-Backbone interact. energy: -0.629 local terms energy: -209.321743 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -55.004 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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -641.045244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.045244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.045244 (E_RNA) where: Base-Base interactions energy: -466.571 where: short stacking energy: -206.171 Base-Backbone interact. energy: -0.270 local terms energy: -174.204319 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -640.324460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.324460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.324460 (E_RNA) where: Base-Base interactions energy: -446.533 where: short stacking energy: -198.003 Base-Backbone interact. energy: -0.856 local terms energy: -192.936338 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -604.123674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.123674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.123674 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -188.570 Base-Backbone interact. energy: -0.831 local terms energy: -183.559931 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -479.971963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.971963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.971963 (E_RNA) where: Base-Base interactions energy: -315.590 where: short stacking energy: -144.835 Base-Backbone interact. energy: 2.183 local terms energy: -166.565766 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -540.336208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.336208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.336208 (E_RNA) where: Base-Base interactions energy: -376.285 where: short stacking energy: -166.518 Base-Backbone interact. energy: 0.661 local terms energy: -164.712186 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -409.206501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.206501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.206501 (E_RNA) where: Base-Base interactions energy: -272.970 where: short stacking energy: -123.506 Base-Backbone interact. energy: 0.673 local terms energy: -136.909248 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -21.961 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: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -315.299663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.299663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.299663 (E_RNA) where: Base-Base interactions energy: -173.653 where: short stacking energy: -98.368 Base-Backbone interact. energy: -0.512 local terms energy: -141.134333 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -782.603748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.603748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.603748 (E_RNA) where: Base-Base interactions energy: -564.330 where: short stacking energy: -227.746 Base-Backbone interact. energy: -0.285 local terms energy: -217.988420 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -62.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -730.111208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.111208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.111208 (E_RNA) where: Base-Base interactions energy: -515.471 where: short stacking energy: -231.631 Base-Backbone interact. energy: -0.043 local terms energy: -214.597358 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -64.051 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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -675.090687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.090687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.090687 (E_RNA) where: Base-Base interactions energy: -463.760 where: short stacking energy: -207.948 Base-Backbone interact. energy: 3.842 local terms energy: -215.173236 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -59.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -636.981901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.981901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.981901 (E_RNA) where: Base-Base interactions energy: -453.469 where: short stacking energy: -190.202 Base-Backbone interact. energy: 1.240 local terms energy: -184.753028 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -50.440 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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -648.478973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.478973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.478973 (E_RNA) where: Base-Base interactions energy: -457.046 where: short stacking energy: -196.596 Base-Backbone interact. energy: -1.051 local terms energy: -190.381802 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -609.962576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.962576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.962576 (E_RNA) where: Base-Base interactions energy: -419.058 where: short stacking energy: -205.380 Base-Backbone interact. energy: -0.371 local terms energy: -190.533624 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -56.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -574.624206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.624206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.624206 (E_RNA) where: Base-Base interactions energy: -396.945 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.965 local terms energy: -176.714401 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -448.625032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.625032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.625032 (E_RNA) where: Base-Base interactions energy: -286.503 where: short stacking energy: -126.582 Base-Backbone interact. energy: 0.782 local terms energy: -162.904034 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -29.624 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: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -437.672455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.672455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.672455 (E_RNA) where: Base-Base interactions energy: -284.782 where: short stacking energy: -132.534 Base-Backbone interact. energy: -0.524 local terms energy: -152.366759 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -328.438009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.438009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.438009 (E_RNA) where: Base-Base interactions energy: -200.567 where: short stacking energy: -95.828 Base-Backbone interact. energy: 0.872 local terms energy: -128.743018 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -10.344 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: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -784.623964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.623964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.623964 (E_RNA) where: Base-Base interactions energy: -558.499 where: short stacking energy: -224.698 Base-Backbone interact. energy: 0.618 local terms energy: -226.743294 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -63.710 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: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -732.853196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.853196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.853196 (E_RNA) where: Base-Base interactions energy: -512.598 where: short stacking energy: -224.882 Base-Backbone interact. energy: -1.533 local terms energy: -218.721781 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -700.653262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.653262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.653262 (E_RNA) where: Base-Base interactions energy: -489.809 where: short stacking energy: -224.374 Base-Backbone interact. energy: 1.009 local terms energy: -211.853822 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -64.759 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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -655.066624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.066624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.066624 (E_RNA) where: Base-Base interactions energy: -452.682 where: short stacking energy: -203.654 Base-Backbone interact. energy: 0.250 local terms energy: -202.633814 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -634.768601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.768601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.768601 (E_RNA) where: Base-Base interactions energy: -452.843 where: short stacking energy: -204.330 Base-Backbone interact. energy: 1.049 local terms energy: -182.974721 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -46.578 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: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -607.851781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.851781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.851781 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -183.689 Base-Backbone interact. energy: -0.471 local terms energy: -185.216870 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -46.834 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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -576.691614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.691614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.691614 (E_RNA) where: Base-Base interactions energy: -410.493 where: short stacking energy: -178.438 Base-Backbone interact. energy: -0.743 local terms energy: -165.455834 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -454.474335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.474335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.474335 (E_RNA) where: Base-Base interactions energy: -302.802 where: short stacking energy: -123.948 Base-Backbone interact. energy: -0.808 local terms energy: -150.863985 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -20.662 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -444.146124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.146124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.146124 (E_RNA) where: Base-Base interactions energy: -288.890 where: short stacking energy: -131.236 Base-Backbone interact. energy: -0.474 local terms energy: -154.782106 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -311.661645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.661645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.661645 (E_RNA) where: Base-Base interactions energy: -199.513 where: short stacking energy: -99.348 Base-Backbone interact. energy: 0.077 local terms energy: -112.225738 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -752.953257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.953257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.953257 (E_RNA) where: Base-Base interactions energy: -524.338 where: short stacking energy: -235.665 Base-Backbone interact. energy: -1.002 local terms energy: -227.612989 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -63.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -765.990534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.990534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.990534 (E_RNA) where: Base-Base interactions energy: -552.248 where: short stacking energy: -223.992 Base-Backbone interact. energy: -0.365 local terms energy: -213.377455 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -63.369 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -694.336113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.336113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.336113 (E_RNA) where: Base-Base interactions energy: -476.062 where: short stacking energy: -213.737 Base-Backbone interact. energy: -1.469 local terms energy: -216.805073 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -57.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -653.325715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.325715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.325715 (E_RNA) where: Base-Base interactions energy: -447.682 where: short stacking energy: -202.935 Base-Backbone interact. energy: -0.281 local terms energy: -205.362612 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -51.142 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: 102 Temperature: 1.100000 Total energy: -652.360259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.360259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.360259 (E_RNA) where: Base-Base interactions energy: -463.381 where: short stacking energy: -197.164 Base-Backbone interact. energy: -0.213 local terms energy: -188.766006 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -53.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -590.289167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.289167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.289167 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -176.372 Base-Backbone interact. energy: 0.542 local terms energy: -165.201435 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -597.731626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.731626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.731626 (E_RNA) where: Base-Base interactions energy: -409.927 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.269 local terms energy: -187.535890 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -44.077 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: 102 Temperature: 1.250000 Total energy: -476.716226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.716226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.716226 (E_RNA) where: Base-Base interactions energy: -331.753 where: short stacking energy: -151.968 Base-Backbone interact. energy: 0.653 local terms energy: -145.615280 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -447.426743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.426743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.426743 (E_RNA) where: Base-Base interactions energy: -295.729 where: short stacking energy: -124.416 Base-Backbone interact. energy: -1.297 local terms energy: -150.400566 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -22.237 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: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -334.876110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.876110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.876110 (E_RNA) where: Base-Base interactions energy: -194.737 where: short stacking energy: -117.024 Base-Backbone interact. energy: 0.195 local terms energy: -140.334403 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -14.753 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: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -759.794657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.794657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.794657 (E_RNA) where: Base-Base interactions energy: -546.499 where: short stacking energy: -227.580 Base-Backbone interact. energy: -0.357 local terms energy: -212.938366 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -62.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -760.650229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.650229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.650229 (E_RNA) where: Base-Base interactions energy: -555.947 where: short stacking energy: -219.427 Base-Backbone interact. energy: -1.018 local terms energy: -203.685257 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -59.092 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: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -685.962530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.962530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.962530 (E_RNA) where: Base-Base interactions energy: -481.395 where: short stacking energy: -207.492 Base-Backbone interact. energy: -2.933 local terms energy: -201.634919 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -57.661 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: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -665.411666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.411666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.411666 (E_RNA) where: Base-Base interactions energy: -463.369 where: short stacking energy: -211.411 Base-Backbone interact. energy: -0.193 local terms energy: -201.849085 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -655.486414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.486414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.486414 (E_RNA) where: Base-Base interactions energy: -459.516 where: short stacking energy: -194.600 Base-Backbone interact. energy: 0.827 local terms energy: -196.797600 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -624.915389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.915389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.915389 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -171.697 Base-Backbone interact. energy: -1.241 local terms energy: -194.342029 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -581.664466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.664466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664466 (E_RNA) where: Base-Base interactions energy: -399.294 where: short stacking energy: -168.072 Base-Backbone interact. energy: -1.171 local terms energy: -181.198997 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -464.401841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.401841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.401841 (E_RNA) where: Base-Base interactions energy: -298.239 where: short stacking energy: -132.784 Base-Backbone interact. energy: -1.138 local terms energy: -165.024605 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -429.345657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.345657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.345657 (E_RNA) where: Base-Base interactions energy: -281.381 where: short stacking energy: -121.963 Base-Backbone interact. energy: -0.050 local terms energy: -147.914848 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -15.835 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: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -301.277816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.277816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.277816 (E_RNA) where: Base-Base interactions energy: -170.416 where: short stacking energy: -83.192 Base-Backbone interact. energy: -0.906 local terms energy: -129.956011 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -775.959279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.959279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.959279 (E_RNA) where: Base-Base interactions energy: -569.319 where: short stacking energy: -221.565 Base-Backbone interact. energy: -0.993 local terms energy: -205.646787 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -729.256209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.256209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.256209 (E_RNA) where: Base-Base interactions energy: -513.429 where: short stacking energy: -207.353 Base-Backbone interact. energy: -0.318 local terms energy: -215.509441 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -693.309768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.309768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.309768 (E_RNA) where: Base-Base interactions energy: -479.410 where: short stacking energy: -198.856 Base-Backbone interact. energy: -2.505 local terms energy: -211.394742 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -660.054761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.054761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.054761 (E_RNA) where: Base-Base interactions energy: -442.300 where: short stacking energy: -197.812 Base-Backbone interact. energy: -0.216 local terms energy: -217.538996 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -50.934 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -628.906190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.906190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.906190 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -187.448 Base-Backbone interact. energy: 0.071 local terms energy: -204.544550 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -633.046997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.046997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.046997 (E_RNA) where: Base-Base interactions energy: -433.425 where: short stacking energy: -176.517 Base-Backbone interact. energy: -2.568 local terms energy: -197.054238 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -48.008 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: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -569.251207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.251207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.251207 (E_RNA) where: Base-Base interactions energy: -397.458 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.273 local terms energy: -171.519727 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -40.070 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -429.263863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.263863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.263863 (E_RNA) where: Base-Base interactions energy: -275.418 where: short stacking energy: -127.557 Base-Backbone interact. energy: -1.298 local terms energy: -152.548485 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -26.825 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: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -430.096713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.096713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.096713 (E_RNA) where: Base-Base interactions energy: -288.712 where: short stacking energy: -113.125 Base-Backbone interact. energy: -0.505 local terms energy: -140.879647 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -303.655192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.655192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.655192 (E_RNA) where: Base-Base interactions energy: -179.857 where: short stacking energy: -75.275 Base-Backbone interact. energy: 0.256 local terms energy: -124.054471 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: 2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -786.325510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.325510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.325510 (E_RNA) where: Base-Base interactions energy: -573.024 where: short stacking energy: -224.219 Base-Backbone interact. energy: -1.691 local terms energy: -211.611025 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -56.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -731.431445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.431445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.431445 (E_RNA) where: Base-Base interactions energy: -521.378 where: short stacking energy: -217.991 Base-Backbone interact. energy: -0.238 local terms energy: -209.815164 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -59.747 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: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -700.096998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.096998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.096998 (E_RNA) where: Base-Base interactions energy: -494.883 where: short stacking energy: -222.488 Base-Backbone interact. energy: -1.290 local terms energy: -203.923915 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -59.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -663.163994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.163994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.163994 (E_RNA) where: Base-Base interactions energy: -463.618 where: short stacking energy: -197.849 Base-Backbone interact. energy: -0.387 local terms energy: -199.158296 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -653.600612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.600612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.600612 (E_RNA) where: Base-Base interactions energy: -471.252 where: short stacking energy: -201.466 Base-Backbone interact. energy: -0.388 local terms energy: -181.960314 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -642.731126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.731126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.731126 (E_RNA) where: Base-Base interactions energy: -465.943 where: short stacking energy: -204.947 Base-Backbone interact. energy: -0.499 local terms energy: -176.288502 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -49.590 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: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -577.232546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.232546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232546 (E_RNA) where: Base-Base interactions energy: -398.138 where: short stacking energy: -179.845 Base-Backbone interact. energy: -1.259 local terms energy: -177.836220 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -46.405 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -430.979941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.979941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.979941 (E_RNA) where: Base-Base interactions energy: -271.046 where: short stacking energy: -131.290 Base-Backbone interact. energy: -1.235 local terms energy: -158.698872 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -23.534 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: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -372.442229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.442229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.442229 (E_RNA) where: Base-Base interactions energy: -235.756 where: short stacking energy: -117.027 Base-Backbone interact. energy: -0.741 local terms energy: -135.945052 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -17.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -307.820093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.820093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.820093 (E_RNA) where: Base-Base interactions energy: -191.943 where: short stacking energy: -113.838 Base-Backbone interact. energy: -0.564 local terms energy: -115.313260 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -14.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -784.813671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.813671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.813671 (E_RNA) where: Base-Base interactions energy: -565.340 where: short stacking energy: -226.125 Base-Backbone interact. energy: -1.455 local terms energy: -218.017922 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -741.376437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.376437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.376437 (E_RNA) where: Base-Base interactions energy: -523.833 where: short stacking energy: -229.803 Base-Backbone interact. energy: -1.026 local terms energy: -216.517621 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -55.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -692.054918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.054918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.054918 (E_RNA) where: Base-Base interactions energy: -483.702 where: short stacking energy: -217.620 Base-Backbone interact. energy: -0.784 local terms energy: -207.569182 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -54.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -674.868210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.868210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.868210 (E_RNA) where: Base-Base interactions energy: -466.386 where: short stacking energy: -205.006 Base-Backbone interact. energy: -2.662 local terms energy: -205.820118 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -60.824 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -646.200660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.200660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.200660 (E_RNA) where: Base-Base interactions energy: -457.836 where: short stacking energy: -199.612 Base-Backbone interact. energy: -0.197 local terms energy: -188.166987 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -651.555015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.555015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.555015 (E_RNA) where: Base-Base interactions energy: -453.527 where: short stacking energy: -202.506 Base-Backbone interact. energy: -0.010 local terms energy: -198.018291 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -57.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -576.685795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.685795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685795 (E_RNA) where: Base-Base interactions energy: -382.701 where: short stacking energy: -174.975 Base-Backbone interact. energy: -2.031 local terms energy: -191.954000 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -467.413268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.413268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.413268 (E_RNA) where: Base-Base interactions energy: -306.320 where: short stacking energy: -142.959 Base-Backbone interact. energy: -1.244 local terms energy: -159.849493 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -385.156399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.156399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.156399 (E_RNA) where: Base-Base interactions energy: -247.285 where: short stacking energy: -114.242 Base-Backbone interact. energy: 0.981 local terms energy: -138.851833 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -331.971469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.971469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.971469 (E_RNA) where: Base-Base interactions energy: -208.712 where: short stacking energy: -78.785 Base-Backbone interact. energy: 0.149 local terms energy: -123.409173 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -8.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -769.974644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.974644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.974644 (E_RNA) where: Base-Base interactions energy: -554.508 where: short stacking energy: -220.722 Base-Backbone interact. energy: -0.463 local terms energy: -215.003819 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -60.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -740.551295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.551295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.551295 (E_RNA) where: Base-Base interactions energy: -507.330 where: short stacking energy: -217.356 Base-Backbone interact. energy: -0.413 local terms energy: -232.808832 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -53.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -676.958398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.958398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.958398 (E_RNA) where: Base-Base interactions energy: -460.761 where: short stacking energy: -200.719 Base-Backbone interact. energy: -1.193 local terms energy: -215.003980 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -52.703 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: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -675.956927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.956927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.956927 (E_RNA) where: Base-Base interactions energy: -474.583 where: short stacking energy: -214.526 Base-Backbone interact. energy: 0.316 local terms energy: -201.690242 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -61.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -654.127631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.127631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.127631 (E_RNA) where: Base-Base interactions energy: -473.131 where: short stacking energy: -196.389 Base-Backbone interact. energy: 1.095 local terms energy: -182.091387 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -638.458481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.458481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.458481 (E_RNA) where: Base-Base interactions energy: -450.381 where: short stacking energy: -217.856 Base-Backbone interact. energy: -0.029 local terms energy: -188.049419 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -52.696 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: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -583.899294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.899294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.899294 (E_RNA) where: Base-Base interactions energy: -392.539 where: short stacking energy: -182.412 Base-Backbone interact. energy: 1.046 local terms energy: -192.406804 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -476.307558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.307558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.307558 (E_RNA) where: Base-Base interactions energy: -316.504 where: short stacking energy: -135.407 Base-Backbone interact. energy: 0.189 local terms energy: -159.992865 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -371.238612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.238612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.238612 (E_RNA) where: Base-Base interactions energy: -248.170 where: short stacking energy: -128.654 Base-Backbone interact. energy: -0.712 local terms energy: -122.356661 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -324.046480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.046480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.046480 (E_RNA) where: Base-Base interactions energy: -201.990 where: short stacking energy: -103.947 Base-Backbone interact. energy: -0.659 local terms energy: -121.397499 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -14.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -749.448318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.448318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.448318 (E_RNA) where: Base-Base interactions energy: -525.535 where: short stacking energy: -231.340 Base-Backbone interact. energy: -0.853 local terms energy: -223.060247 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -788.578758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.578758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.578758 (E_RNA) where: Base-Base interactions energy: -559.835 where: short stacking energy: -228.692 Base-Backbone interact. energy: 0.580 local terms energy: -229.323422 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -60.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -660.138690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.138690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.138690 (E_RNA) where: Base-Base interactions energy: -456.766 where: short stacking energy: -210.009 Base-Backbone interact. energy: -0.111 local terms energy: -203.261249 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -677.459523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.459523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.459523 (E_RNA) where: Base-Base interactions energy: -487.656 where: short stacking energy: -212.859 Base-Backbone interact. energy: -0.895 local terms energy: -188.908445 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -56.425 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: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -658.462155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.462155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.462155 (E_RNA) where: Base-Base interactions energy: -471.484 where: short stacking energy: -207.585 Base-Backbone interact. energy: 0.849 local terms energy: -187.826939 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -59.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -633.419627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.419627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.419627 (E_RNA) where: Base-Base interactions energy: -456.909 where: short stacking energy: -182.964 Base-Backbone interact. energy: -1.311 local terms energy: -175.199575 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -612.168123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.168123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.168123 (E_RNA) where: Base-Base interactions energy: -406.881 where: short stacking energy: -192.066 Base-Backbone interact. energy: -0.512 local terms energy: -204.775681 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -462.062149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.062149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.062149 (E_RNA) where: Base-Base interactions energy: -322.873 where: short stacking energy: -133.554 Base-Backbone interact. energy: 0.774 local terms energy: -139.963588 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -371.463237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.463237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.463237 (E_RNA) where: Base-Base interactions energy: -250.288 where: short stacking energy: -119.018 Base-Backbone interact. energy: 1.493 local terms energy: -122.668312 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -15.280 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: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -310.841920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.841920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.841920 (E_RNA) where: Base-Base interactions energy: -180.631 where: short stacking energy: -77.210 Base-Backbone interact. energy: -1.321 local terms energy: -128.890452 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -761.407293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.407293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.407293 (E_RNA) where: Base-Base interactions energy: -543.313 where: short stacking energy: -224.999 Base-Backbone interact. energy: -1.533 local terms energy: -216.561550 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -779.005079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.005079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.005079 (E_RNA) where: Base-Base interactions energy: -558.625 where: short stacking energy: -229.420 Base-Backbone interact. energy: -0.216 local terms energy: -220.163944 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -62.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -661.522941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.522941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.522941 (E_RNA) where: Base-Base interactions energy: -466.889 where: short stacking energy: -206.905 Base-Backbone interact. energy: -0.812 local terms energy: -193.821181 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -650.551693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.551693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.551693 (E_RNA) where: Base-Base interactions energy: -444.656 where: short stacking energy: -203.177 Base-Backbone interact. energy: 1.567 local terms energy: -207.462324 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -54.956 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: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -649.509670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.509670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.509670 (E_RNA) where: Base-Base interactions energy: -472.236 where: short stacking energy: -203.854 Base-Backbone interact. energy: 0.865 local terms energy: -178.138631 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -50.986 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: 109 Temperature: 1.150000 Total energy: -598.629933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.629933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.629933 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -182.185 Base-Backbone interact. energy: -0.209 local terms energy: -186.956466 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -54.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -613.200958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.200958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.200958 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.242 local terms energy: -189.785001 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -43.374 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: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -475.847222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.847222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.847222 (E_RNA) where: Base-Base interactions energy: -306.881 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.620 local terms energy: -168.346707 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -360.451900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.451900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.451900 (E_RNA) where: Base-Base interactions energy: -242.250 where: short stacking energy: -118.859 Base-Backbone interact. energy: 2.156 local terms energy: -120.358081 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -15.139 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: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -303.407756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.407756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.407756 (E_RNA) where: Base-Base interactions energy: -159.469 where: short stacking energy: -84.097 Base-Backbone interact. energy: -0.794 local terms energy: -143.145398 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -6.985 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: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -777.509018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.509018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.509018 (E_RNA) where: Base-Base interactions energy: -554.238 where: short stacking energy: -226.351 Base-Backbone interact. energy: -0.788 local terms energy: -222.483319 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -723.963642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.963642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.963642 (E_RNA) where: Base-Base interactions energy: -513.644 where: short stacking energy: -221.143 Base-Backbone interact. energy: -0.185 local terms energy: -210.134859 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -54.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -672.351073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.351073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.351073 (E_RNA) where: Base-Base interactions energy: -473.248 where: short stacking energy: -209.003 Base-Backbone interact. energy: -1.066 local terms energy: -198.036334 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -672.426101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.426101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.426101 (E_RNA) where: Base-Base interactions energy: -476.786 where: short stacking energy: -217.970 Base-Backbone interact. energy: -1.229 local terms energy: -194.411361 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -55.035 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -616.538428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.538428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.538428 (E_RNA) where: Base-Base interactions energy: -414.151 where: short stacking energy: -192.121 Base-Backbone interact. energy: -0.122 local terms energy: -202.264955 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -633.090260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.090260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.090260 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -176.249 Base-Backbone interact. energy: -1.701 local terms energy: -191.024834 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -51.719 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: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -606.804264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.804264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.804264 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -177.774 Base-Backbone interact. energy: -1.882 local terms energy: -179.261566 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -498.484822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.484822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.484822 (E_RNA) where: Base-Base interactions energy: -339.717 where: short stacking energy: -133.011 Base-Backbone interact. energy: -0.188 local terms energy: -158.580270 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -25.077 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: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -392.790641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.790641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.790641 (E_RNA) where: Base-Base interactions energy: -248.555 where: short stacking energy: -106.013 Base-Backbone interact. energy: 0.622 local terms energy: -144.857216 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -309.108205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.108205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.108205 (E_RNA) where: Base-Base interactions energy: -187.108 where: short stacking energy: -82.561 Base-Backbone interact. energy: -0.619 local terms energy: -121.381786 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -775.978946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.978946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.978946 (E_RNA) where: Base-Base interactions energy: -550.352 where: short stacking energy: -223.066 Base-Backbone interact. energy: -1.377 local terms energy: -224.250376 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -58.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -721.697244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.697244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.697244 (E_RNA) where: Base-Base interactions energy: -511.294 where: short stacking energy: -212.880 Base-Backbone interact. energy: 0.623 local terms energy: -211.026691 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -696.900314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.900314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.900314 (E_RNA) where: Base-Base interactions energy: -501.001 where: short stacking energy: -200.417 Base-Backbone interact. energy: -1.331 local terms energy: -194.567949 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -689.680572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.680572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.680572 (E_RNA) where: Base-Base interactions energy: -471.842 where: short stacking energy: -194.530 Base-Backbone interact. energy: -1.254 local terms energy: -216.583933 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -56.954 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: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -632.771494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.771494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.771494 (E_RNA) where: Base-Base interactions energy: -439.510 where: short stacking energy: -189.330 Base-Backbone interact. energy: -0.645 local terms energy: -192.615770 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -622.198216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.198216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.198216 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -182.228 Base-Backbone interact. energy: -1.441 local terms energy: -203.494242 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -594.701615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.701615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.701615 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -163.837 Base-Backbone interact. energy: -1.551 local terms energy: -149.689742 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -500.504556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.504556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.504556 (E_RNA) where: Base-Base interactions energy: -331.700 where: short stacking energy: -129.807 Base-Backbone interact. energy: -0.563 local terms energy: -168.241624 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -23.549 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: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -416.382830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.382830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.382830 (E_RNA) where: Base-Base interactions energy: -277.297 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.565 local terms energy: -138.520502 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -21.031 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: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -294.574053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.574053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.574053 (E_RNA) where: Base-Base interactions energy: -155.590 where: short stacking energy: -81.878 Base-Backbone interact. energy: 0.890 local terms energy: -139.873528 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -773.943156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.943156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.943156 (E_RNA) where: Base-Base interactions energy: -570.134 where: short stacking energy: -219.115 Base-Backbone interact. energy: -0.593 local terms energy: -203.215503 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -739.367143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.367143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.367143 (E_RNA) where: Base-Base interactions energy: -530.646 where: short stacking energy: -216.601 Base-Backbone interact. energy: -0.523 local terms energy: -208.198700 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -718.390614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.390614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.390614 (E_RNA) where: Base-Base interactions energy: -512.602 where: short stacking energy: -216.364 Base-Backbone interact. energy: -1.426 local terms energy: -204.361878 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -53.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -664.853977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.853977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.853977 (E_RNA) where: Base-Base interactions energy: -463.351 where: short stacking energy: -203.951 Base-Backbone interact. energy: -2.726 local terms energy: -198.777012 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -632.524914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.524914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.524914 (E_RNA) where: Base-Base interactions energy: -434.455 where: short stacking energy: -183.412 Base-Backbone interact. energy: 1.420 local terms energy: -199.490478 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -613.980033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.980033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.980033 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -182.347 Base-Backbone interact. energy: 0.598 local terms energy: -191.969046 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -601.606084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.606084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606084 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.536 local terms energy: -175.557939 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -39.497 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: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -503.843493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.843493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.843493 (E_RNA) where: Base-Base interactions energy: -357.273 where: short stacking energy: -149.977 Base-Backbone interact. energy: -1.177 local terms energy: -145.393080 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -27.195 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: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -438.887541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.887541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.887541 (E_RNA) where: Base-Base interactions energy: -291.626 where: short stacking energy: -131.392 Base-Backbone interact. energy: 0.247 local terms energy: -147.509282 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -24.992 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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -284.390086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.390086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.390086 (E_RNA) where: Base-Base interactions energy: -153.918 where: short stacking energy: -75.938 Base-Backbone interact. energy: 0.803 local terms energy: -131.274467 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -9.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -769.495351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.495351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.495351 (E_RNA) where: Base-Base interactions energy: -560.179 where: short stacking energy: -220.021 Base-Backbone interact. energy: -0.725 local terms energy: -208.591027 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -720.847688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.847688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.847688 (E_RNA) where: Base-Base interactions energy: -502.177 where: short stacking energy: -222.497 Base-Backbone interact. energy: -0.833 local terms energy: -217.837237 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -55.663 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: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -721.752477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.752477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.752477 (E_RNA) where: Base-Base interactions energy: -519.640 where: short stacking energy: -213.279 Base-Backbone interact. energy: -0.442 local terms energy: -201.670992 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -56.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -662.632014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.632014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.632014 (E_RNA) where: Base-Base interactions energy: -459.364 where: short stacking energy: -201.368 Base-Backbone interact. energy: -2.095 local terms energy: -201.172971 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -53.790 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: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -632.691923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.691923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.691923 (E_RNA) where: Base-Base interactions energy: -436.052 where: short stacking energy: -198.100 Base-Backbone interact. energy: -0.244 local terms energy: -196.396028 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -53.259 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: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -580.016040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.016040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.016040 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.912 local terms energy: -171.634790 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -36.761 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: 113 Temperature: 1.200000 Total energy: -593.163616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.163616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163616 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -183.449 Base-Backbone interact. energy: 1.703 local terms energy: -190.998804 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -513.659285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.659285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.659285 (E_RNA) where: Base-Base interactions energy: -357.668 where: short stacking energy: -144.681 Base-Backbone interact. energy: -0.505 local terms energy: -155.486781 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -438.180688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.180688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.180688 (E_RNA) where: Base-Base interactions energy: -298.845 where: short stacking energy: -128.096 Base-Backbone interact. energy: -0.174 local terms energy: -139.161275 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -289.719815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.719815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.719815 (E_RNA) where: Base-Base interactions energy: -163.319 where: short stacking energy: -79.841 Base-Backbone interact. energy: -0.907 local terms energy: -125.493791 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -5.444 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: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -753.378009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.378009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.378009 (E_RNA) where: Base-Base interactions energy: -550.538 where: short stacking energy: -220.588 Base-Backbone interact. energy: -1.216 local terms energy: -201.624253 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -56.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -733.384257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.384257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.384257 (E_RNA) where: Base-Base interactions energy: -527.753 where: short stacking energy: -217.750 Base-Backbone interact. energy: -0.776 local terms energy: -204.854904 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -55.394 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: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -723.418243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.418243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.418243 (E_RNA) where: Base-Base interactions energy: -515.396 where: short stacking energy: -219.883 Base-Backbone interact. energy: -1.199 local terms energy: -206.822955 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -59.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -664.572824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.572824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.572824 (E_RNA) where: Base-Base interactions energy: -472.700 where: short stacking energy: -208.895 Base-Backbone interact. energy: -0.137 local terms energy: -191.735137 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -627.667024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.667024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.667024 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -196.549 Base-Backbone interact. energy: -0.800 local terms energy: -187.180490 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -605.739449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.739449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.739449 (E_RNA) where: Base-Base interactions energy: -415.091 where: short stacking energy: -187.222 Base-Backbone interact. energy: -2.749 local terms energy: -187.899270 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -57.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -595.835275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.835275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.835275 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -186.266 Base-Backbone interact. energy: 0.974 local terms energy: -176.697908 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -55.255 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: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -542.712112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.712112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.712112 (E_RNA) where: Base-Base interactions energy: -382.958 where: short stacking energy: -157.133 Base-Backbone interact. energy: -0.160 local terms energy: -159.593923 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -39.899 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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -460.841598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.841598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.841598 (E_RNA) where: Base-Base interactions energy: -313.626 where: short stacking energy: -144.448 Base-Backbone interact. energy: -0.724 local terms energy: -146.491854 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -30.255 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: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -273.305637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.305637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.305637 (E_RNA) where: Base-Base interactions energy: -144.180 where: short stacking energy: -65.439 Base-Backbone interact. energy: -1.038 local terms energy: -128.086883 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: 1.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -766.827700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.827700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.827700 (E_RNA) where: Base-Base interactions energy: -556.158 where: short stacking energy: -219.995 Base-Backbone interact. energy: -1.805 local terms energy: -208.864462 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -755.358138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.358138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.358138 (E_RNA) where: Base-Base interactions energy: -541.054 where: short stacking energy: -227.895 Base-Backbone interact. energy: -0.941 local terms energy: -213.362339 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -722.675539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.675539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.675539 (E_RNA) where: Base-Base interactions energy: -514.948 where: short stacking energy: -221.795 Base-Backbone interact. energy: -0.443 local terms energy: -207.284751 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -61.979 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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -677.274617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.274617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.274617 (E_RNA) where: Base-Base interactions energy: -480.895 where: short stacking energy: -212.145 Base-Backbone interact. energy: 4.190 local terms energy: -200.569488 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -611.592257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.592257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.592257 (E_RNA) where: Base-Base interactions energy: -429.445 where: short stacking energy: -189.438 Base-Backbone interact. energy: 0.511 local terms energy: -182.658320 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -615.770534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.770534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.770534 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -196.431 Base-Backbone interact. energy: -2.752 local terms energy: -189.017152 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -609.988044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.988044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.988044 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -192.436 Base-Backbone interact. energy: -0.343 local terms energy: -183.539219 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -584.059623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.059623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.059623 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -169.839 Base-Backbone interact. energy: 1.753 local terms energy: -181.820251 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -432.086025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.086025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.086025 (E_RNA) where: Base-Base interactions energy: -286.484 where: short stacking energy: -148.591 Base-Backbone interact. energy: 5.482 local terms energy: -151.084430 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -306.501165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.501165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.501165 (E_RNA) where: Base-Base interactions energy: -173.728 where: short stacking energy: -75.794 Base-Backbone interact. energy: 1.901 local terms energy: -134.674062 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -774.930646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.930646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.930646 (E_RNA) where: Base-Base interactions energy: -556.981 where: short stacking energy: -230.035 Base-Backbone interact. energy: -0.273 local terms energy: -217.675742 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -61.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -740.780614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.780614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.780614 (E_RNA) where: Base-Base interactions energy: -528.744 where: short stacking energy: -226.403 Base-Backbone interact. energy: -1.264 local terms energy: -210.772774 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -62.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -724.031935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.031935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.031935 (E_RNA) where: Base-Base interactions energy: -502.893 where: short stacking energy: -222.307 Base-Backbone interact. energy: -0.598 local terms energy: -220.541051 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -63.323 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: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -669.041788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.041788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.041788 (E_RNA) where: Base-Base interactions energy: -458.377 where: short stacking energy: -205.411 Base-Backbone interact. energy: -0.937 local terms energy: -209.728142 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -54.496 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: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -643.897766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.897766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.897766 (E_RNA) where: Base-Base interactions energy: -459.297 where: short stacking energy: -200.599 Base-Backbone interact. energy: -0.216 local terms energy: -184.384361 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -581.204599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.204599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.204599 (E_RNA) where: Base-Base interactions energy: -418.464 where: short stacking energy: -160.281 Base-Backbone interact. energy: 2.584 local terms energy: -165.325319 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -33.505 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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -571.436306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.436306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.436306 (E_RNA) where: Base-Base interactions energy: -401.812 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.351 local terms energy: -169.273678 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -597.990813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.990813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990813 (E_RNA) where: Base-Base interactions energy: -420.915 where: short stacking energy: -186.169 Base-Backbone interact. energy: 1.183 local terms energy: -178.258701 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -491.249633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.249633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.249633 (E_RNA) where: Base-Base interactions energy: -330.079 where: short stacking energy: -150.195 Base-Backbone interact. energy: -1.774 local terms energy: -159.396795 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -32.215 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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -291.997320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.997320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.997320 (E_RNA) where: Base-Base interactions energy: -149.348 where: short stacking energy: -100.933 Base-Backbone interact. energy: 1.202 local terms energy: -143.851290 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -18.873 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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -779.818150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.818150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.818150 (E_RNA) where: Base-Base interactions energy: -552.698 where: short stacking energy: -229.150 Base-Backbone interact. energy: -0.282 local terms energy: -226.838214 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -748.217464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.217464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.217464 (E_RNA) where: Base-Base interactions energy: -526.582 where: short stacking energy: -214.326 Base-Backbone interact. energy: -0.270 local terms energy: -221.365413 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -60.131 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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -713.652129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.652129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.652129 (E_RNA) where: Base-Base interactions energy: -507.849 where: short stacking energy: -216.730 Base-Backbone interact. energy: -0.052 local terms energy: -205.751225 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -57.917 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -689.907670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.907670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.907670 (E_RNA) where: Base-Base interactions energy: -488.796 where: short stacking energy: -219.856 Base-Backbone interact. energy: -0.950 local terms energy: -200.162083 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -62.206 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: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -630.356643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.356643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.356643 (E_RNA) where: Base-Base interactions energy: -455.203 where: short stacking energy: -184.029 Base-Backbone interact. energy: 1.809 local terms energy: -176.963069 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -602.365032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.365032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.365032 (E_RNA) where: Base-Base interactions energy: -447.921 where: short stacking energy: -179.018 Base-Backbone interact. energy: -0.339 local terms energy: -154.104390 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -572.568070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.568070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568070 (E_RNA) where: Base-Base interactions energy: -395.034 where: short stacking energy: -182.114 Base-Backbone interact. energy: -0.424 local terms energy: -177.109911 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -563.016146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.016146 (E_RNA) where: Base-Base interactions energy: -406.961 where: short stacking energy: -174.585 Base-Backbone interact. energy: -0.730 local terms energy: -155.324543 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -461.512699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.512699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.512699 (E_RNA) where: Base-Base interactions energy: -330.483 where: short stacking energy: -126.098 Base-Backbone interact. energy: -0.487 local terms energy: -130.542789 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -302.623992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.623992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.623992 (E_RNA) where: Base-Base interactions energy: -168.566 where: short stacking energy: -90.780 Base-Backbone interact. energy: 2.267 local terms energy: -136.324630 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -766.939889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.939889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.939889 (E_RNA) where: Base-Base interactions energy: -528.023 where: short stacking energy: -231.205 Base-Backbone interact. energy: -0.094 local terms energy: -238.823104 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -750.730306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.730306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.730306 (E_RNA) where: Base-Base interactions energy: -534.766 where: short stacking energy: -214.901 Base-Backbone interact. energy: -0.086 local terms energy: -215.877858 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -65.096 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: 118 Temperature: 1.000000 Total energy: -689.787951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.787951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.787951 (E_RNA) where: Base-Base interactions energy: -485.936 where: short stacking energy: -199.769 Base-Backbone interact. energy: -2.672 local terms energy: -201.179348 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -58.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -712.905733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.905733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.905733 (E_RNA) where: Base-Base interactions energy: -501.361 where: short stacking energy: -214.051 Base-Backbone interact. energy: -0.655 local terms energy: -210.890547 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -57.290 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: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -624.985313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.985313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.985313 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -194.988 Base-Backbone interact. energy: 0.950 local terms energy: -188.190819 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -50.315 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: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -635.266163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.266163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.266163 (E_RNA) where: Base-Base interactions energy: -447.604 where: short stacking energy: -191.958 Base-Backbone interact. energy: 0.022 local terms energy: -187.683725 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -570.218642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.218642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218642 (E_RNA) where: Base-Base interactions energy: -401.933 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.457 local terms energy: -167.828623 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -503.391200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.391200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.391200 (E_RNA) where: Base-Base interactions energy: -342.174 where: short stacking energy: -141.497 Base-Backbone interact. energy: -1.329 local terms energy: -159.887389 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -498.840658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.840658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.840658 (E_RNA) where: Base-Base interactions energy: -317.727 where: short stacking energy: -148.667 Base-Backbone interact. energy: 3.798 local terms energy: -184.912002 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -37.321 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: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -340.073101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.073101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.073101 (E_RNA) where: Base-Base interactions energy: -219.307 where: short stacking energy: -96.824 Base-Backbone interact. energy: -0.493 local terms energy: -120.273838 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -11.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -757.788774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.788774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.788774 (E_RNA) where: Base-Base interactions energy: -529.614 where: short stacking energy: -229.579 Base-Backbone interact. energy: -1.833 local terms energy: -226.341473 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -62.570 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: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -776.458472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.458472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.458472 (E_RNA) where: Base-Base interactions energy: -554.054 where: short stacking energy: -232.650 Base-Backbone interact. energy: -0.118 local terms energy: -222.286117 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -65.617 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -677.364595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.364595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.364595 (E_RNA) where: Base-Base interactions energy: -488.626 where: short stacking energy: -207.345 Base-Backbone interact. energy: 0.355 local terms energy: -189.093245 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -708.828707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.828707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.828707 (E_RNA) where: Base-Base interactions energy: -493.334 where: short stacking energy: -205.462 Base-Backbone interact. energy: 0.422 local terms energy: -215.916262 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -637.138740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.138740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.138740 (E_RNA) where: Base-Base interactions energy: -438.792 where: short stacking energy: -200.342 Base-Backbone interact. energy: -0.294 local terms energy: -198.052391 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -636.095670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.095670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.095670 (E_RNA) where: Base-Base interactions energy: -449.432 where: short stacking energy: -180.436 Base-Backbone interact. energy: 0.048 local terms energy: -186.711505 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -591.615016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.615016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615016 (E_RNA) where: Base-Base interactions energy: -414.971 where: short stacking energy: -167.789 Base-Backbone interact. energy: 0.338 local terms energy: -176.981392 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -424.832792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.832792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.832792 (E_RNA) where: Base-Base interactions energy: -282.920 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.694 local terms energy: -141.218611 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -514.839838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.839838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.839838 (E_RNA) where: Base-Base interactions energy: -349.806 where: short stacking energy: -142.179 Base-Backbone interact. energy: -1.740 local terms energy: -163.294330 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -31.414 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: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -381.413251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.413251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.413251 (E_RNA) where: Base-Base interactions energy: -254.397 where: short stacking energy: -112.103 Base-Backbone interact. energy: 0.901 local terms energy: -127.916852 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -16.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -785.721761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.721761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.721761 (E_RNA) where: Base-Base interactions energy: -552.158 where: short stacking energy: -221.608 Base-Backbone interact. energy: -1.202 local terms energy: -232.361896 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -62.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -741.274301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.274301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.274301 (E_RNA) where: Base-Base interactions energy: -522.009 where: short stacking energy: -213.314 Base-Backbone interact. energy: 0.437 local terms energy: -219.702344 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -59.978 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: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -721.727194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.727194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.727194 (E_RNA) where: Base-Base interactions energy: -501.797 where: short stacking energy: -221.763 Base-Backbone interact. energy: -1.009 local terms energy: -218.921527 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -64.837 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -655.214317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.214317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.214317 (E_RNA) where: Base-Base interactions energy: -455.887 where: short stacking energy: -181.006 Base-Backbone interact. energy: 0.229 local terms energy: -199.557083 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -651.993013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.993013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.993013 (E_RNA) where: Base-Base interactions energy: -455.392 where: short stacking energy: -197.576 Base-Backbone interact. energy: 1.746 local terms energy: -198.347323 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -601.819116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.819116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.819116 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.869 local terms energy: -180.433232 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -581.879245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.879245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.879245 (E_RNA) where: Base-Base interactions energy: -395.930 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.475 local terms energy: -185.474345 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -433.413251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.413251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.413251 (E_RNA) where: Base-Base interactions energy: -282.784 where: short stacking energy: -142.499 Base-Backbone interact. energy: -0.717 local terms energy: -149.912282 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -517.308323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.308323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.308323 (E_RNA) where: Base-Base interactions energy: -339.347 where: short stacking energy: -150.757 Base-Backbone interact. energy: 1.541 local terms energy: -179.502383 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -35.613 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: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -396.261230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.261230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.261230 (E_RNA) where: Base-Base interactions energy: -269.861 where: short stacking energy: -123.748 Base-Backbone interact. energy: 1.056 local terms energy: -127.457001 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -16.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -783.376236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.376236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.376236 (E_RNA) where: Base-Base interactions energy: -553.492 where: short stacking energy: -226.688 Base-Backbone interact. energy: 0.400 local terms energy: -230.283723 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -62.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -727.052271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.052271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.052271 (E_RNA) where: Base-Base interactions energy: -517.868 where: short stacking energy: -218.742 Base-Backbone interact. energy: -1.056 local terms energy: -208.128603 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -60.250 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: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -733.541173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.541173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.541173 (E_RNA) where: Base-Base interactions energy: -521.831 where: short stacking energy: -205.973 Base-Backbone interact. energy: -0.646 local terms energy: -211.063625 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -57.573 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -657.602696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.602696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.602696 (E_RNA) where: Base-Base interactions energy: -463.880 where: short stacking energy: -187.889 Base-Backbone interact. energy: -0.426 local terms energy: -193.296045 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -638.393567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.393567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.393567 (E_RNA) where: Base-Base interactions energy: -445.618 where: short stacking energy: -194.929 Base-Backbone interact. energy: -1.030 local terms energy: -191.745464 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -609.652546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.652546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.652546 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -186.907 Base-Backbone interact. energy: -0.126 local terms energy: -196.403486 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -53.674 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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -573.950210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950210 (E_RNA) where: Base-Base interactions energy: -400.615 where: short stacking energy: -173.879 Base-Backbone interact. energy: 0.423 local terms energy: -173.758119 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -47.984 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -556.822450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.822450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.822450 (E_RNA) where: Base-Base interactions energy: -373.819 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.924 local terms energy: -182.079808 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -397.796582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.796582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.796582 (E_RNA) where: Base-Base interactions energy: -254.400 where: short stacking energy: -120.474 Base-Backbone interact. energy: -0.908 local terms energy: -142.488469 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -23.256 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: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -354.150525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.150525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.150525 (E_RNA) where: Base-Base interactions energy: -233.859 where: short stacking energy: -96.024 Base-Backbone interact. energy: -1.276 local terms energy: -119.015657 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -784.898228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.898228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.898228 (E_RNA) where: Base-Base interactions energy: -560.277 where: short stacking energy: -235.719 Base-Backbone interact. energy: -0.736 local terms energy: -223.885428 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -66.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -731.056750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.056750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.056750 (E_RNA) where: Base-Base interactions energy: -523.528 where: short stacking energy: -239.360 Base-Backbone interact. energy: 0.878 local terms energy: -208.406620 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -59.459 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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -748.755815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.755815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.755815 (E_RNA) where: Base-Base interactions energy: -536.096 where: short stacking energy: -221.701 Base-Backbone interact. energy: -0.245 local terms energy: -212.414055 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -61.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -674.792592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.792592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.792592 (E_RNA) where: Base-Base interactions energy: -492.467 where: short stacking energy: -197.100 Base-Backbone interact. energy: -1.042 local terms energy: -181.283858 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -45.274 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: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -641.371328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.371328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.371328 (E_RNA) where: Base-Base interactions energy: -437.678 where: short stacking energy: -200.312 Base-Backbone interact. energy: -1.946 local terms energy: -201.746752 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -54.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -605.735429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.735429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.735429 (E_RNA) where: Base-Base interactions energy: -411.494 where: short stacking energy: -178.169 Base-Backbone interact. energy: -0.272 local terms energy: -193.969526 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -559.479312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.479312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.479312 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -167.550 Base-Backbone interact. energy: -1.044 local terms energy: -172.087397 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -532.631119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.631119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.631119 (E_RNA) where: Base-Base interactions energy: -371.774 where: short stacking energy: -142.075 Base-Backbone interact. energy: 1.138 local terms energy: -161.995450 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -426.623854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.623854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.623854 (E_RNA) where: Base-Base interactions energy: -280.138 where: short stacking energy: -142.508 Base-Backbone interact. energy: 6.054 local terms energy: -152.540594 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -29.361 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: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -382.328673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.328673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.328673 (E_RNA) where: Base-Base interactions energy: -250.088 where: short stacking energy: -124.256 Base-Backbone interact. energy: 1.228 local terms energy: -133.469365 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -21.893 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -791.980497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.980497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.980497 (E_RNA) where: Base-Base interactions energy: -563.137 where: short stacking energy: -239.495 Base-Backbone interact. energy: -0.253 local terms energy: -228.590309 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -63.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -748.221225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.221225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.221225 (E_RNA) where: Base-Base interactions energy: -540.503 where: short stacking energy: -226.671 Base-Backbone interact. energy: 0.535 local terms energy: -208.253047 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -59.432 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: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -716.861634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.861634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.861634 (E_RNA) where: Base-Base interactions energy: -501.648 where: short stacking energy: -218.816 Base-Backbone interact. energy: -0.137 local terms energy: -215.076756 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -62.608 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -661.259063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.259063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.259063 (E_RNA) where: Base-Base interactions energy: -458.817 where: short stacking energy: -203.632 Base-Backbone interact. energy: -1.770 local terms energy: -200.672786 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -53.562 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: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -653.936698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.936698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.936698 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -191.545 Base-Backbone interact. energy: 0.096 local terms energy: -211.315543 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -55.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -572.555956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.555956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.555956 (E_RNA) where: Base-Base interactions energy: -379.398 where: short stacking energy: -178.289 Base-Backbone interact. energy: -1.517 local terms energy: -191.640810 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -597.655269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.655269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.655269 (E_RNA) where: Base-Base interactions energy: -417.054 where: short stacking energy: -186.157 Base-Backbone interact. energy: -0.148 local terms energy: -180.453828 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -549.196000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.196000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.196000 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.231 local terms energy: -176.923192 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -381.384306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.384306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.384306 (E_RNA) where: Base-Base interactions energy: -255.042 where: short stacking energy: -120.050 Base-Backbone interact. energy: 7.088 local terms energy: -133.430041 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -329.099360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.099360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.099360 (E_RNA) where: Base-Base interactions energy: -199.252 where: short stacking energy: -101.860 Base-Backbone interact. energy: 0.352 local terms energy: -130.199999 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -10.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -799.507776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.507776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.507776 (E_RNA) where: Base-Base interactions energy: -563.716 where: short stacking energy: -224.860 Base-Backbone interact. energy: -0.311 local terms energy: -235.480386 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -67.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -762.021154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.021154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.021154 (E_RNA) where: Base-Base interactions energy: -537.069 where: short stacking energy: -232.360 Base-Backbone interact. energy: -2.341 local terms energy: -222.611195 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -62.351 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -739.198778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.198778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.198778 (E_RNA) where: Base-Base interactions energy: -515.656 where: short stacking energy: -215.627 Base-Backbone interact. energy: -0.524 local terms energy: -223.019153 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -63.005 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -654.619921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.619921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.619921 (E_RNA) where: Base-Base interactions energy: -457.252 where: short stacking energy: -188.464 Base-Backbone interact. energy: 1.433 local terms energy: -198.801330 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -643.223568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.223568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.223568 (E_RNA) where: Base-Base interactions energy: -436.461 where: short stacking energy: -188.392 Base-Backbone interact. energy: 1.731 local terms energy: -208.493750 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -570.612389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.612389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.612389 (E_RNA) where: Base-Base interactions energy: -382.500 where: short stacking energy: -174.813 Base-Backbone interact. energy: -1.733 local terms energy: -186.378697 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -559.394179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.394179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.394179 (E_RNA) where: Base-Base interactions energy: -383.305 where: short stacking energy: -164.976 Base-Backbone interact. energy: -1.026 local terms energy: -175.063506 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -38.878 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: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -546.075946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.075946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.075946 (E_RNA) where: Base-Base interactions energy: -369.466 where: short stacking energy: -160.138 Base-Backbone interact. energy: -0.182 local terms energy: -176.428835 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -425.305862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.305862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.305862 (E_RNA) where: Base-Base interactions energy: -283.966 where: short stacking energy: -124.717 Base-Backbone interact. energy: -0.424 local terms energy: -140.915331 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -17.712 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: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -347.877419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.877419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.877419 (E_RNA) where: Base-Base interactions energy: -223.892 where: short stacking energy: -102.825 Base-Backbone interact. energy: -1.097 local terms energy: -122.888711 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -17.826 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -779.496766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.496766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.496766 (E_RNA) where: Base-Base interactions energy: -549.191 where: short stacking energy: -224.922 Base-Backbone interact. energy: -0.313 local terms energy: -229.993173 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -66.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -725.086442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.086442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.086442 (E_RNA) where: Base-Base interactions energy: -522.995 where: short stacking energy: -221.049 Base-Backbone interact. energy: -0.409 local terms energy: -201.682087 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -60.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -736.926509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.926509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.926509 (E_RNA) where: Base-Base interactions energy: -514.810 where: short stacking energy: -224.315 Base-Backbone interact. energy: 0.865 local terms energy: -222.982150 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -62.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -663.479055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.479055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.479055 (E_RNA) where: Base-Base interactions energy: -465.287 where: short stacking energy: -197.189 Base-Backbone interact. energy: -1.259 local terms energy: -196.932775 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -57.265 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: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -669.557428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.557428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.557428 (E_RNA) where: Base-Base interactions energy: -483.499 where: short stacking energy: -181.392 Base-Backbone interact. energy: -1.363 local terms energy: -184.695305 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -47.224 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: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -555.723042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.723042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.723042 (E_RNA) where: Base-Base interactions energy: -375.006 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.372 local terms energy: -180.344968 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -554.629220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.629220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.629220 (E_RNA) where: Base-Base interactions energy: -380.085 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.029 local terms energy: -174.514466 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -37.647 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: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -553.773871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.773871 (E_RNA) where: Base-Base interactions energy: -395.453 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.399 local terms energy: -157.922599 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -416.291768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.291768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.291768 (E_RNA) where: Base-Base interactions energy: -249.743 where: short stacking energy: -117.168 Base-Backbone interact. energy: -0.644 local terms energy: -165.904517 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -320.888881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.888881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.888881 (E_RNA) where: Base-Base interactions energy: -197.763 where: short stacking energy: -89.220 Base-Backbone interact. energy: -0.866 local terms energy: -122.259223 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -18.163 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: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -770.614963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.614963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.614963 (E_RNA) where: Base-Base interactions energy: -553.409 where: short stacking energy: -228.650 Base-Backbone interact. energy: -0.065 local terms energy: -217.140819 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -62.997 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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -731.956090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.956090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.956090 (E_RNA) where: Base-Base interactions energy: -522.929 where: short stacking energy: -230.623 Base-Backbone interact. energy: 0.270 local terms energy: -209.297633 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -62.264 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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -720.447137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.447137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.447137 (E_RNA) where: Base-Base interactions energy: -511.171 where: short stacking energy: -215.811 Base-Backbone interact. energy: -1.250 local terms energy: -208.026400 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -54.847 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -660.768590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.768590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.768590 (E_RNA) where: Base-Base interactions energy: -463.333 where: short stacking energy: -204.720 Base-Backbone interact. energy: -0.639 local terms energy: -196.796552 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -58.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -645.545057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.545057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.545057 (E_RNA) where: Base-Base interactions energy: -464.933 where: short stacking energy: -186.263 Base-Backbone interact. energy: 0.336 local terms energy: -180.947947 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -40.915 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: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -591.723588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.723588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.723588 (E_RNA) where: Base-Base interactions energy: -401.921 where: short stacking energy: -182.601 Base-Backbone interact. energy: -2.563 local terms energy: -187.239131 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -576.750764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.750764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.750764 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -177.532 Base-Backbone interact. energy: -1.332 local terms energy: -174.761127 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -538.821189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.821189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.821189 (E_RNA) where: Base-Base interactions energy: -384.613 where: short stacking energy: -146.545 Base-Backbone interact. energy: 0.463 local terms energy: -154.670984 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -391.604056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.604056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.604056 (E_RNA) where: Base-Base interactions energy: -258.204 where: short stacking energy: -123.762 Base-Backbone interact. energy: 0.062 local terms energy: -133.462510 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -22.139 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: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -309.094172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.094172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.094172 (E_RNA) where: Base-Base interactions energy: -170.890 where: short stacking energy: -96.187 Base-Backbone interact. energy: -0.132 local terms energy: -138.071931 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -9.444 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -753.795790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.795790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.795790 (E_RNA) where: Base-Base interactions energy: -539.356 where: short stacking energy: -218.006 Base-Backbone interact. energy: -1.686 local terms energy: -212.753305 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -56.499 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: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -735.065683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.065683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.065683 (E_RNA) where: Base-Base interactions energy: -519.265 where: short stacking energy: -226.346 Base-Backbone interact. energy: 0.066 local terms energy: -215.867046 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -62.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -712.962723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.962723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.962723 (E_RNA) where: Base-Base interactions energy: -492.019 where: short stacking energy: -218.108 Base-Backbone interact. energy: -0.567 local terms energy: -220.376669 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -57.821 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: 127 Temperature: 1.050000 Total energy: -673.331232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.331232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.331232 (E_RNA) where: Base-Base interactions energy: -481.102 where: short stacking energy: -188.890 Base-Backbone interact. energy: -1.867 local terms energy: -190.362241 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -48.679 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: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -650.765183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.765183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.765183 (E_RNA) where: Base-Base interactions energy: -460.867 where: short stacking energy: -207.246 Base-Backbone interact. energy: -0.941 local terms energy: -188.957889 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -593.840638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.840638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.840638 (E_RNA) where: Base-Base interactions energy: -402.676 where: short stacking energy: -187.993 Base-Backbone interact. energy: -0.743 local terms energy: -190.421703 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -48.782 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: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -573.946570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.946570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.946570 (E_RNA) where: Base-Base interactions energy: -402.600 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.006 local terms energy: -171.340813 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -533.881689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.881689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.881689 (E_RNA) where: Base-Base interactions energy: -379.030 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.382 local terms energy: -154.469616 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -389.163170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.163170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.163170 (E_RNA) where: Base-Base interactions energy: -244.873 where: short stacking energy: -115.012 Base-Backbone interact. energy: -0.050 local terms energy: -144.240193 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -19.765 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: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -298.896098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.896098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.896098 (E_RNA) where: Base-Base interactions energy: -169.588 where: short stacking energy: -87.445 Base-Backbone interact. energy: -0.883 local terms energy: -128.425363 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -8.551 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: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -771.947396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.947396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.947396 (E_RNA) where: Base-Base interactions energy: -550.933 where: short stacking energy: -231.505 Base-Backbone interact. energy: -0.734 local terms energy: -220.280156 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -63.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -744.984570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.984570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.984570 (E_RNA) where: Base-Base interactions energy: -531.387 where: short stacking energy: -221.002 Base-Backbone interact. energy: -0.305 local terms energy: -213.292069 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -62.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -682.574102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.574102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.574102 (E_RNA) where: Base-Base interactions energy: -490.005 where: short stacking energy: -196.842 Base-Backbone interact. energy: -2.414 local terms energy: -190.155694 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -693.849314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.849314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.849314 (E_RNA) where: Base-Base interactions energy: -490.467 where: short stacking energy: -211.277 Base-Backbone interact. energy: -1.134 local terms energy: -202.248787 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -593.296161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.296161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.296161 (E_RNA) where: Base-Base interactions energy: -400.191 where: short stacking energy: -176.388 Base-Backbone interact. energy: 0.668 local terms energy: -193.772621 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -610.976010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.976010 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -182.910 Base-Backbone interact. energy: -1.357 local terms energy: -176.834279 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -570.874332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.874332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.874332 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -186.682 Base-Backbone interact. energy: -0.881 local terms energy: -187.635227 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -551.626879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.626879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.626879 (E_RNA) where: Base-Base interactions energy: -367.405 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.950 local terms energy: -183.272076 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -46.086 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: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -430.775675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.775675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.775675 (E_RNA) where: Base-Base interactions energy: -274.853 where: short stacking energy: -118.297 Base-Backbone interact. energy: 1.890 local terms energy: -157.812720 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -15.849 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: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -294.393529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.393529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.393529 (E_RNA) where: Base-Base interactions energy: -179.852 where: short stacking energy: -88.985 Base-Backbone interact. energy: -0.606 local terms energy: -113.936116 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -6.677 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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -778.262338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.262338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.262338 (E_RNA) where: Base-Base interactions energy: -553.087 where: short stacking energy: -221.591 Base-Backbone interact. energy: -0.989 local terms energy: -224.186470 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -63.712 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -752.092664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.092664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.092664 (E_RNA) where: Base-Base interactions energy: -532.360 where: short stacking energy: -226.607 Base-Backbone interact. energy: -1.464 local terms energy: -218.269320 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -678.147364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.147364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.147364 (E_RNA) where: Base-Base interactions energy: -474.349 where: short stacking energy: -179.861 Base-Backbone interact. energy: -3.396 local terms energy: -200.402521 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -704.217213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.217213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.217213 (E_RNA) where: Base-Base interactions energy: -484.958 where: short stacking energy: -213.216 Base-Backbone interact. energy: -0.689 local terms energy: -218.570507 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -61.661 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: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -588.176028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.176028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176028 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -170.113 Base-Backbone interact. energy: -2.762 local terms energy: -198.321012 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -638.846971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.846971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.846971 (E_RNA) where: Base-Base interactions energy: -466.185 where: short stacking energy: -188.653 Base-Backbone interact. energy: -0.591 local terms energy: -172.071414 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -46.949 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: 129 Temperature: 1.200000 Total energy: -559.116693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.116693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.116693 (E_RNA) where: Base-Base interactions energy: -382.989 where: short stacking energy: -173.323 Base-Backbone interact. energy: 0.592 local terms energy: -176.720198 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -538.213185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.213185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.213185 (E_RNA) where: Base-Base interactions energy: -377.428 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.264 local terms energy: -160.522122 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -45.273 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: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -438.774095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.774095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.774095 (E_RNA) where: Base-Base interactions energy: -292.734 where: short stacking energy: -126.905 Base-Backbone interact. energy: 4.896 local terms energy: -150.935618 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -22.721 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: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -275.851898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.851898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.851898 (E_RNA) where: Base-Base interactions energy: -161.590 where: short stacking energy: -79.151 Base-Backbone interact. energy: 0.240 local terms energy: -114.501753 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -777.098922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.098922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.098922 (E_RNA) where: Base-Base interactions energy: -541.257 where: short stacking energy: -231.504 Base-Backbone interact. energy: -0.613 local terms energy: -235.228427 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -71.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -760.940395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.940395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.940395 (E_RNA) where: Base-Base interactions energy: -547.105 where: short stacking energy: -224.829 Base-Backbone interact. energy: -0.550 local terms energy: -213.285946 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -57.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -713.035915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.035915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.035915 (E_RNA) where: Base-Base interactions energy: -513.705 where: short stacking energy: -226.276 Base-Backbone interact. energy: -0.300 local terms energy: -199.030572 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -60.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -681.345452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.345452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.345452 (E_RNA) where: Base-Base interactions energy: -474.185 where: short stacking energy: -200.641 Base-Backbone interact. energy: -1.071 local terms energy: -206.089634 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -51.290 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: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -639.167374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.167374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.167374 (E_RNA) where: Base-Base interactions energy: -446.998 where: short stacking energy: -189.177 Base-Backbone interact. energy: -0.548 local terms energy: -191.621355 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -56.872 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -577.507034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.507034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.507034 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -162.144 Base-Backbone interact. energy: -1.157 local terms energy: -180.361698 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -40.968 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: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -560.547620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.547620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.547620 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.288 local terms energy: -160.073518 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -36.662 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: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -520.011756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.011756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.011756 (E_RNA) where: Base-Base interactions energy: -347.708 where: short stacking energy: -165.723 Base-Backbone interact. energy: -1.511 local terms energy: -170.792803 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -38.387 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: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -422.954365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.954365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.954365 (E_RNA) where: Base-Base interactions energy: -296.447 where: short stacking energy: -138.121 Base-Backbone interact. energy: -0.337 local terms energy: -126.170507 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -17.708 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: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -275.857705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.857705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.857705 (E_RNA) where: Base-Base interactions energy: -151.162 where: short stacking energy: -85.549 Base-Backbone interact. energy: 0.997 local terms energy: -125.692553 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -18.530 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -777.927945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.927945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.927945 (E_RNA) where: Base-Base interactions energy: -554.161 where: short stacking energy: -237.610 Base-Backbone interact. energy: -1.059 local terms energy: -222.707453 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -70.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -728.463706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.463706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.463706 (E_RNA) where: Base-Base interactions energy: -516.933 where: short stacking energy: -218.005 Base-Backbone interact. energy: -0.394 local terms energy: -211.136865 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -51.587 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -733.826972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.826972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.826972 (E_RNA) where: Base-Base interactions energy: -523.488 where: short stacking energy: -216.911 Base-Backbone interact. energy: -1.499 local terms energy: -208.840207 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -57.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -663.997460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.997460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.997460 (E_RNA) where: Base-Base interactions energy: -489.358 where: short stacking energy: -203.181 Base-Backbone interact. energy: -0.242 local terms energy: -174.397299 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -646.387586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.387586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.387586 (E_RNA) where: Base-Base interactions energy: -445.518 where: short stacking energy: -202.456 Base-Backbone interact. energy: -1.233 local terms energy: -199.635968 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -574.973211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.973211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.973211 (E_RNA) where: Base-Base interactions energy: -394.729 where: short stacking energy: -165.675 Base-Backbone interact. energy: 0.443 local terms energy: -180.686671 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -567.067753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.067753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067753 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -163.959 Base-Backbone interact. energy: 3.180 local terms energy: -174.630632 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -39.600 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: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -512.711327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.711327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.711327 (E_RNA) where: Base-Base interactions energy: -342.904 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.064 local terms energy: -169.743106 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -31.729 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: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -436.548270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.548270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.548270 (E_RNA) where: Base-Base interactions energy: -303.487 where: short stacking energy: -133.086 Base-Backbone interact. energy: -0.385 local terms energy: -132.676666 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -307.439915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.439915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.439915 (E_RNA) where: Base-Base interactions energy: -176.000 where: short stacking energy: -99.565 Base-Backbone interact. energy: -0.061 local terms energy: -131.378624 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -791.495290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.495290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.495290 (E_RNA) where: Base-Base interactions energy: -569.399 where: short stacking energy: -235.115 Base-Backbone interact. energy: -0.607 local terms energy: -221.489727 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -69.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -736.018322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.018322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.018322 (E_RNA) where: Base-Base interactions energy: -528.582 where: short stacking energy: -217.315 Base-Backbone interact. energy: -0.894 local terms energy: -206.541902 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -743.196464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.196464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.196464 (E_RNA) where: Base-Base interactions energy: -525.879 where: short stacking energy: -215.472 Base-Backbone interact. energy: -1.359 local terms energy: -215.958167 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -55.663 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: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -692.820881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.820881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.820881 (E_RNA) where: Base-Base interactions energy: -497.699 where: short stacking energy: -213.946 Base-Backbone interact. energy: -1.250 local terms energy: -193.871556 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -580.514592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.514592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.514592 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.797 local terms energy: -176.851882 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -644.143014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.143014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.143014 (E_RNA) where: Base-Base interactions energy: -445.502 where: short stacking energy: -199.316 Base-Backbone interact. energy: -0.261 local terms energy: -198.380681 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -57.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -560.123410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.123410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.123410 (E_RNA) where: Base-Base interactions energy: -382.005 where: short stacking energy: -174.119 Base-Backbone interact. energy: -0.201 local terms energy: -177.917492 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -551.662006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.662006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.662006 (E_RNA) where: Base-Base interactions energy: -370.936 where: short stacking energy: -169.664 Base-Backbone interact. energy: -1.054 local terms energy: -179.672230 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -437.482118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.482118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.482118 (E_RNA) where: Base-Base interactions energy: -295.758 where: short stacking energy: -127.300 Base-Backbone interact. energy: -0.488 local terms energy: -141.236262 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -26.128 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: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -319.577225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.577225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.577225 (E_RNA) where: Base-Base interactions energy: -181.694 where: short stacking energy: -84.988 Base-Backbone interact. energy: -0.955 local terms energy: -136.927810 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -12.190 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -769.776104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.776104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.776104 (E_RNA) where: Base-Base interactions energy: -540.526 where: short stacking energy: -241.068 Base-Backbone interact. energy: -0.886 local terms energy: -228.364172 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -65.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -742.197871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.197871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.197871 (E_RNA) where: Base-Base interactions energy: -527.124 where: short stacking energy: -222.953 Base-Backbone interact. energy: -1.911 local terms energy: -213.163160 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -64.390 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: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -748.082856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.082856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.082856 (E_RNA) where: Base-Base interactions energy: -529.589 where: short stacking energy: -217.770 Base-Backbone interact. energy: -0.647 local terms energy: -217.847773 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -56.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -669.032527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.032527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.032527 (E_RNA) where: Base-Base interactions energy: -483.997 where: short stacking energy: -199.676 Base-Backbone interact. energy: -2.021 local terms energy: -183.014800 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -53.320 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: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -631.658461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.658461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.658461 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -206.603 Base-Backbone interact. energy: -0.730 local terms energy: -193.076358 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -610.419100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.419100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.419100 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -192.090 Base-Backbone interact. energy: -0.494 local terms energy: -193.049734 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -54.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -564.916166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.916166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.916166 (E_RNA) where: Base-Base interactions energy: -390.096 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.533 local terms energy: -174.287358 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -536.461728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.461728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.461728 (E_RNA) where: Base-Base interactions energy: -355.192 where: short stacking energy: -161.738 Base-Backbone interact. energy: -1.160 local terms energy: -180.109564 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -486.668213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.668213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.668213 (E_RNA) where: Base-Base interactions energy: -337.520 where: short stacking energy: -148.065 Base-Backbone interact. energy: 4.678 local terms energy: -153.826124 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -31.930 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: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -270.338150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.338150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.338150 (E_RNA) where: Base-Base interactions energy: -152.914 where: short stacking energy: -75.410 Base-Backbone interact. energy: -0.868 local terms energy: -116.556546 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -9.739 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: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -775.463606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.463606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.463606 (E_RNA) where: Base-Base interactions energy: -553.940 where: short stacking energy: -237.080 Base-Backbone interact. energy: -0.599 local terms energy: -220.924864 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -760.427773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.427773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.427773 (E_RNA) where: Base-Base interactions energy: -533.747 where: short stacking energy: -238.009 Base-Backbone interact. energy: -1.107 local terms energy: -225.574156 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -65.915 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: 134 Temperature: 1.000000 Total energy: -750.118319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.118319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.118319 (E_RNA) where: Base-Base interactions energy: -544.012 where: short stacking energy: -226.113 Base-Backbone interact. energy: -0.692 local terms energy: -205.413680 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -59.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -672.616897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.616897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.616897 (E_RNA) where: Base-Base interactions energy: -466.716 where: short stacking energy: -186.911 Base-Backbone interact. energy: -2.655 local terms energy: -203.245127 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -42.972 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -639.274306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.274306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.274306 (E_RNA) where: Base-Base interactions energy: -448.124 where: short stacking energy: -202.359 Base-Backbone interact. energy: -0.268 local terms energy: -190.882764 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -620.635331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.635331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.635331 (E_RNA) where: Base-Base interactions energy: -430.193 where: short stacking energy: -186.743 Base-Backbone interact. energy: -1.057 local terms energy: -189.385346 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.626 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: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -565.907822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.907822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.907822 (E_RNA) where: Base-Base interactions energy: -379.024 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.660 local terms energy: -186.223213 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -47.345 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: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -514.685941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.685941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.685941 (E_RNA) where: Base-Base interactions energy: -357.399 where: short stacking energy: -158.334 Base-Backbone interact. energy: -3.059 local terms energy: -154.228584 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -479.152460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.152460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.152460 (E_RNA) where: Base-Base interactions energy: -325.097 where: short stacking energy: -132.028 Base-Backbone interact. energy: 0.634 local terms energy: -154.689332 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -285.368828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.368828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.368828 (E_RNA) where: Base-Base interactions energy: -152.721 where: short stacking energy: -86.736 Base-Backbone interact. energy: -0.676 local terms energy: -131.971242 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -10.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -768.090889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.090889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.090889 (E_RNA) where: Base-Base interactions energy: -543.695 where: short stacking energy: -236.494 Base-Backbone interact. energy: -1.108 local terms energy: -223.287491 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -774.760251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.760251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.760251 (E_RNA) where: Base-Base interactions energy: -557.249 where: short stacking energy: -229.341 Base-Backbone interact. energy: -0.607 local terms energy: -216.903567 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -753.433414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.433414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.433414 (E_RNA) where: Base-Base interactions energy: -541.877 where: short stacking energy: -229.495 Base-Backbone interact. energy: -1.041 local terms energy: -210.515487 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -61.173 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -675.569284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.569284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.569284 (E_RNA) where: Base-Base interactions energy: -484.147 where: short stacking energy: -193.199 Base-Backbone interact. energy: -2.531 local terms energy: -188.890354 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -48.641 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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -648.422052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.422052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.422052 (E_RNA) where: Base-Base interactions energy: -458.826 where: short stacking energy: -212.696 Base-Backbone interact. energy: -1.068 local terms energy: -188.528154 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -58.254 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: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -623.990157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.990157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.990157 (E_RNA) where: Base-Base interactions energy: -445.480 where: short stacking energy: -183.992 Base-Backbone interact. energy: 3.961 local terms energy: -182.471026 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -565.439996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.439996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.439996 (E_RNA) where: Base-Base interactions energy: -387.929 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.982 local terms energy: -176.528228 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -526.498293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.498293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.498293 (E_RNA) where: Base-Base interactions energy: -338.375 where: short stacking energy: -161.507 Base-Backbone interact. energy: -2.541 local terms energy: -185.582024 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -429.422963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.422963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.422963 (E_RNA) where: Base-Base interactions energy: -277.873 where: short stacking energy: -111.701 Base-Backbone interact. energy: -0.493 local terms energy: -151.056779 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -302.713894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.713894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.713894 (E_RNA) where: Base-Base interactions energy: -166.552 where: short stacking energy: -89.737 Base-Backbone interact. energy: -1.094 local terms energy: -135.068049 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -770.336608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.336608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.336608 (E_RNA) where: Base-Base interactions energy: -540.749 where: short stacking energy: -223.821 Base-Backbone interact. energy: -0.556 local terms energy: -229.031158 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -58.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -757.791076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.791076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.791076 (E_RNA) where: Base-Base interactions energy: -539.601 where: short stacking energy: -234.874 Base-Backbone interact. energy: -1.159 local terms energy: -217.031056 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -63.868 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: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -736.791379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.791379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.791379 (E_RNA) where: Base-Base interactions energy: -527.277 where: short stacking energy: -226.835 Base-Backbone interact. energy: -0.339 local terms energy: -209.174669 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -63.779 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: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -686.048196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.048196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.048196 (E_RNA) where: Base-Base interactions energy: -482.409 where: short stacking energy: -194.621 Base-Backbone interact. energy: -1.709 local terms energy: -201.930454 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -54.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -653.469591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.469591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.469591 (E_RNA) where: Base-Base interactions energy: -451.931 where: short stacking energy: -203.896 Base-Backbone interact. energy: -0.046 local terms energy: -201.492116 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -622.453548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.453548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.453548 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -189.619 Base-Backbone interact. energy: 0.765 local terms energy: -188.275191 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -565.541951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.541951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.541951 (E_RNA) where: Base-Base interactions energy: -389.943 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.793 local terms energy: -174.805688 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -44.494 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: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -506.805059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.805059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.805059 (E_RNA) where: Base-Base interactions energy: -344.650 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.891 local terms energy: -161.263819 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -457.668992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.668992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.668992 (E_RNA) where: Base-Base interactions energy: -313.627 where: short stacking energy: -143.950 Base-Backbone interact. energy: -0.205 local terms energy: -143.836944 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -18.939 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: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -272.327039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.327039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.327039 (E_RNA) where: Base-Base interactions energy: -164.059 where: short stacking energy: -74.312 Base-Backbone interact. energy: 0.069 local terms energy: -108.337326 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -6.257 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: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -777.146639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.146639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.146639 (E_RNA) where: Base-Base interactions energy: -555.282 where: short stacking energy: -234.524 Base-Backbone interact. energy: -1.666 local terms energy: -220.198575 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -60.552 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: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -758.349847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.349847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.349847 (E_RNA) where: Base-Base interactions energy: -524.081 where: short stacking energy: -225.763 Base-Backbone interact. energy: -1.284 local terms energy: -232.984243 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -740.088055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.088055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.088055 (E_RNA) where: Base-Base interactions energy: -523.916 where: short stacking energy: -219.263 Base-Backbone interact. energy: -0.676 local terms energy: -215.495827 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -674.260158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.260158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.260158 (E_RNA) where: Base-Base interactions energy: -490.179 where: short stacking energy: -192.102 Base-Backbone interact. energy: -1.864 local terms energy: -182.217077 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -647.009083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.009083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.009083 (E_RNA) where: Base-Base interactions energy: -450.655 where: short stacking energy: -194.294 Base-Backbone interact. energy: -0.828 local terms energy: -195.526441 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -631.595539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.595539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.595539 (E_RNA) where: Base-Base interactions energy: -441.520 where: short stacking energy: -199.031 Base-Backbone interact. energy: -3.034 local terms energy: -187.041435 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -52.163 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: 137 Temperature: 1.200000 Total energy: -576.280441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.280441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.280441 (E_RNA) where: Base-Base interactions energy: -393.318 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.670 local terms energy: -182.292430 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -44.680 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: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -497.338307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.338307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.338307 (E_RNA) where: Base-Base interactions energy: -354.195 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.958 local terms energy: -142.185621 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -518.794400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.794400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.794400 (E_RNA) where: Base-Base interactions energy: -358.549 where: short stacking energy: -175.214 Base-Backbone interact. energy: -0.553 local terms energy: -159.692895 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -49.906 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -314.818105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.818105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.818105 (E_RNA) where: Base-Base interactions energy: -192.645 where: short stacking energy: -94.619 Base-Backbone interact. energy: 2.104 local terms energy: -124.276578 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -15.401 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: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -794.824496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.824496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.824496 (E_RNA) where: Base-Base interactions energy: -565.648 where: short stacking energy: -246.280 Base-Backbone interact. energy: -0.298 local terms energy: -228.877906 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -63.372 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: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -752.890403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.890403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.890403 (E_RNA) where: Base-Base interactions energy: -531.699 where: short stacking energy: -222.830 Base-Backbone interact. energy: -1.012 local terms energy: -220.180116 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -59.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -687.739122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.739122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.739122 (E_RNA) where: Base-Base interactions energy: -491.076 where: short stacking energy: -201.607 Base-Backbone interact. energy: -1.412 local terms energy: -195.250277 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -731.982971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.982971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.982971 (E_RNA) where: Base-Base interactions energy: -522.594 where: short stacking energy: -219.666 Base-Backbone interact. energy: -0.822 local terms energy: -208.567588 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -63.278 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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -640.959606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.959606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.959606 (E_RNA) where: Base-Base interactions energy: -449.624 where: short stacking energy: -196.857 Base-Backbone interact. energy: -0.088 local terms energy: -191.247630 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -50.512 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -622.161628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.161628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.161628 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -187.921 Base-Backbone interact. energy: -1.517 local terms energy: -190.241504 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -586.465680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.465680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.465680 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -173.898 Base-Backbone interact. energy: -1.060 local terms energy: -179.645993 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -44.110 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: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -533.320944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.320944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.320944 (E_RNA) where: Base-Base interactions energy: -371.785 where: short stacking energy: -160.603 Base-Backbone interact. energy: 1.220 local terms energy: -162.756109 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -38.586 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: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -502.868136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.868136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.868136 (E_RNA) where: Base-Base interactions energy: -346.072 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.365 local terms energy: -156.430792 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -296.622798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.622798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.622798 (E_RNA) where: Base-Base interactions energy: -166.977 where: short stacking energy: -93.628 Base-Backbone interact. energy: -1.230 local terms energy: -128.416161 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -10.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -780.494700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.494700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.494700 (E_RNA) where: Base-Base interactions energy: -547.403 where: short stacking energy: -233.534 Base-Backbone interact. energy: -1.204 local terms energy: -231.886929 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -60.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -751.408927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.408927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.408927 (E_RNA) where: Base-Base interactions energy: -522.719 where: short stacking energy: -221.234 Base-Backbone interact. energy: -0.392 local terms energy: -228.298338 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -60.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -685.892225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.892225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.892225 (E_RNA) where: Base-Base interactions energy: -491.437 where: short stacking energy: -205.897 Base-Backbone interact. energy: -0.395 local terms energy: -194.060568 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -45.655 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: 139 Temperature: 1.050000 Total energy: -732.805313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.805313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.805313 (E_RNA) where: Base-Base interactions energy: -527.753 where: short stacking energy: -207.422 Base-Backbone interact. energy: -0.219 local terms energy: -204.833232 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -631.889091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.889091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.889091 (E_RNA) where: Base-Base interactions energy: -436.261 where: short stacking energy: -188.504 Base-Backbone interact. energy: -0.993 local terms energy: -194.634600 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -606.917664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.917664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.917664 (E_RNA) where: Base-Base interactions energy: -417.122 where: short stacking energy: -184.929 Base-Backbone interact. energy: -0.500 local terms energy: -189.295104 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -556.050070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.050070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.050070 (E_RNA) where: Base-Base interactions energy: -379.786 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.006 local terms energy: -176.257417 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -498.318740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.318740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.318740 (E_RNA) where: Base-Base interactions energy: -347.085 where: short stacking energy: -156.557 Base-Backbone interact. energy: 0.978 local terms energy: -152.211945 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -22.910 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: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -497.448301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.448301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.448301 (E_RNA) where: Base-Base interactions energy: -346.526 where: short stacking energy: -143.371 Base-Backbone interact. energy: -1.412 local terms energy: -149.509971 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -304.678281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.678281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.678281 (E_RNA) where: Base-Base interactions energy: -161.946 where: short stacking energy: -94.400 Base-Backbone interact. energy: 2.045 local terms energy: -144.777390 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -780.950881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.950881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.950881 (E_RNA) where: Base-Base interactions energy: -546.743 where: short stacking energy: -238.221 Base-Backbone interact. energy: -1.168 local terms energy: -233.039731 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -63.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -766.676655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.676655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.676655 (E_RNA) where: Base-Base interactions energy: -545.048 where: short stacking energy: -228.699 Base-Backbone interact. energy: -0.530 local terms energy: -221.098410 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -62.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -740.758988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.758988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.758988 (E_RNA) where: Base-Base interactions energy: -532.653 where: short stacking energy: -212.324 Base-Backbone interact. energy: -0.902 local terms energy: -207.203972 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -58.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -679.805729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.805729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.805729 (E_RNA) where: Base-Base interactions energy: -491.428 where: short stacking energy: -203.224 Base-Backbone interact. energy: -0.512 local terms energy: -187.865599 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -653.136886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.136886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.136886 (E_RNA) where: Base-Base interactions energy: -460.769 where: short stacking energy: -204.025 Base-Backbone interact. energy: -0.902 local terms energy: -191.465608 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -630.661046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.661046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.661046 (E_RNA) where: Base-Base interactions energy: -440.601 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.945 local terms energy: -189.115698 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -52.763 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -550.866684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.866684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.866684 (E_RNA) where: Base-Base interactions energy: -379.915 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.534 local terms energy: -170.417368 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -496.331538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.331538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.331538 (E_RNA) where: Base-Base interactions energy: -338.745 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.566 local terms energy: -157.019973 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -24.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -546.131680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.131680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.131680 (E_RNA) where: Base-Base interactions energy: -366.536 where: short stacking energy: -159.232 Base-Backbone interact. energy: -1.217 local terms energy: -178.379233 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -316.739386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.739386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.739386 (E_RNA) where: Base-Base interactions energy: -186.370 where: short stacking energy: -85.317 Base-Backbone interact. energy: -0.201 local terms energy: -130.169042 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -792.254104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.254104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.254104 (E_RNA) where: Base-Base interactions energy: -567.966 where: short stacking energy: -239.061 Base-Backbone interact. energy: -0.596 local terms energy: -223.692078 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -66.697 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: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -769.714711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.714711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.714711 (E_RNA) where: Base-Base interactions energy: -537.511 where: short stacking energy: -217.803 Base-Backbone interact. energy: -1.098 local terms energy: -231.105932 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -67.921 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: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -740.411923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.411923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.411923 (E_RNA) where: Base-Base interactions energy: -526.643 where: short stacking energy: -215.615 Base-Backbone interact. energy: 0.588 local terms energy: -214.357284 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -58.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -671.994162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.994162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.994162 (E_RNA) where: Base-Base interactions energy: -487.540 where: short stacking energy: -174.833 Base-Backbone interact. energy: -1.957 local terms energy: -182.497396 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -620.190291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.190291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.190291 (E_RNA) where: Base-Base interactions energy: -438.421 where: short stacking energy: -193.336 Base-Backbone interact. energy: -0.747 local terms energy: -181.022123 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -60.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -631.314731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.314731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.314731 (E_RNA) where: Base-Base interactions energy: -443.494 where: short stacking energy: -190.390 Base-Backbone interact. energy: -0.127 local terms energy: -187.693386 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.405 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -562.273879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.273879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.273879 (E_RNA) where: Base-Base interactions energy: -384.821 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.768 local terms energy: -176.684439 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -514.225834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.225834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.225834 (E_RNA) where: Base-Base interactions energy: -343.882 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.673 local terms energy: -169.671101 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -40.613 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: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -484.205053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.205053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.205053 (E_RNA) where: Base-Base interactions energy: -327.122 where: short stacking energy: -144.257 Base-Backbone interact. energy: -0.440 local terms energy: -156.643335 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -281.051635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.051635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.051635 (E_RNA) where: Base-Base interactions energy: -168.978 where: short stacking energy: -70.104 Base-Backbone interact. energy: -1.475 local terms energy: -110.598413 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: 5.550 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: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -791.463234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.463234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.463234 (E_RNA) where: Base-Base interactions energy: -570.892 where: short stacking energy: -244.725 Base-Backbone interact. energy: 1.323 local terms energy: -221.894232 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -65.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -766.964968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.964968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.964968 (E_RNA) where: Base-Base interactions energy: -544.670 where: short stacking energy: -232.526 Base-Backbone interact. energy: -0.171 local terms energy: -222.124353 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -65.668 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: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -739.591370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.591370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.591370 (E_RNA) where: Base-Base interactions energy: -524.881 where: short stacking energy: -226.265 Base-Backbone interact. energy: 1.948 local terms energy: -216.658061 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -63.871 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: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -686.572478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.572478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.572478 (E_RNA) where: Base-Base interactions energy: -488.693 where: short stacking energy: -192.394 Base-Backbone interact. energy: -1.302 local terms energy: -196.577143 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -47.811 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: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -646.373441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.373441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.373441 (E_RNA) where: Base-Base interactions energy: -449.030 where: short stacking energy: -203.344 Base-Backbone interact. energy: -1.081 local terms energy: -196.262694 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -60.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -597.445795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.445795 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -175.041 Base-Backbone interact. energy: -0.417 local terms energy: -179.688623 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -548.815962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.815962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.815962 (E_RNA) where: Base-Base interactions energy: -394.723 where: short stacking energy: -155.746 Base-Backbone interact. energy: 1.654 local terms energy: -155.746969 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -538.377771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.377771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.377771 (E_RNA) where: Base-Base interactions energy: -377.152 where: short stacking energy: -153.999 Base-Backbone interact. energy: -1.153 local terms energy: -160.073457 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -507.093408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.093408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.093408 (E_RNA) where: Base-Base interactions energy: -345.945 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.583 local terms energy: -160.564967 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -42.557 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: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -296.323650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.323650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.323650 (E_RNA) where: Base-Base interactions energy: -162.076 where: short stacking energy: -87.966 Base-Backbone interact. energy: -0.574 local terms energy: -133.673161 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -783.927551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.927551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.927551 (E_RNA) where: Base-Base interactions energy: -557.252 where: short stacking energy: -233.203 Base-Backbone interact. energy: -0.361 local terms energy: -226.314927 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -64.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -762.618680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.618680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.618680 (E_RNA) where: Base-Base interactions energy: -540.397 where: short stacking energy: -229.862 Base-Backbone interact. energy: -1.092 local terms energy: -221.129712 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -64.087 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: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -735.616536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.616536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.616536 (E_RNA) where: Base-Base interactions energy: -518.460 where: short stacking energy: -218.406 Base-Backbone interact. energy: -0.662 local terms energy: -216.494880 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -58.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -657.018966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.018966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.018966 (E_RNA) where: Base-Base interactions energy: -463.281 where: short stacking energy: -197.437 Base-Backbone interact. energy: -0.607 local terms energy: -193.130470 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -641.115244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.115244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.115244 (E_RNA) where: Base-Base interactions energy: -452.153 where: short stacking energy: -168.631 Base-Backbone interact. energy: -4.130 local terms energy: -184.832581 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -618.314979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.314979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.314979 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -186.695 Base-Backbone interact. energy: -1.372 local terms energy: -177.862038 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -550.096908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.096908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.096908 (E_RNA) where: Base-Base interactions energy: -367.950 where: short stacking energy: -146.021 Base-Backbone interact. energy: -0.801 local terms energy: -181.346019 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -548.317275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.317275 (E_RNA) where: Base-Base interactions energy: -375.291 where: short stacking energy: -167.706 Base-Backbone interact. energy: -2.531 local terms energy: -170.494524 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -40.820 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: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -457.930591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.930591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.930591 (E_RNA) where: Base-Base interactions energy: -324.448 where: short stacking energy: -135.872 Base-Backbone interact. energy: 2.411 local terms energy: -135.893394 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -14.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -296.981114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.981114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.981114 (E_RNA) where: Base-Base interactions energy: -166.181 where: short stacking energy: -94.910 Base-Backbone interact. energy: -1.123 local terms energy: -129.676765 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -800.997342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.997342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.997342 (E_RNA) where: Base-Base interactions energy: -567.191 where: short stacking energy: -236.987 Base-Backbone interact. energy: 0.406 local terms energy: -234.212740 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -766.392777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.392777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.392777 (E_RNA) where: Base-Base interactions energy: -543.937 where: short stacking energy: -225.674 Base-Backbone interact. energy: -0.345 local terms energy: -222.111679 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -61.527 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -738.766552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.766552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.766552 (E_RNA) where: Base-Base interactions energy: -518.429 where: short stacking energy: -221.267 Base-Backbone interact. energy: -0.928 local terms energy: -219.409727 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -58.217 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: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -676.510042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.510042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.510042 (E_RNA) where: Base-Base interactions energy: -470.163 where: short stacking energy: -186.905 Base-Backbone interact. energy: 2.039 local terms energy: -208.386437 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -633.867403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.867403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.867403 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -195.310 Base-Backbone interact. energy: 1.127 local terms energy: -200.986716 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -626.581349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.581349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.581349 (E_RNA) where: Base-Base interactions energy: -444.228 where: short stacking energy: -203.121 Base-Backbone interact. energy: -0.619 local terms energy: -181.734182 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -578.404458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.404458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.404458 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -187.215 Base-Backbone interact. energy: -0.753 local terms energy: -183.900899 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -542.331398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.331398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.331398 (E_RNA) where: Base-Base interactions energy: -391.928 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.989 local terms energy: -149.414242 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -41.013 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: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -464.243591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.243591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.243591 (E_RNA) where: Base-Base interactions energy: -314.273 where: short stacking energy: -137.582 Base-Backbone interact. energy: -1.596 local terms energy: -148.374558 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -21.788 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: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -280.741230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.741230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.741230 (E_RNA) where: Base-Base interactions energy: -161.095 where: short stacking energy: -93.481 Base-Backbone interact. energy: -0.603 local terms energy: -119.043074 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -789.065136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.065136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.065136 (E_RNA) where: Base-Base interactions energy: -568.536 where: short stacking energy: -243.664 Base-Backbone interact. energy: -1.324 local terms energy: -219.204734 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -780.457456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.457456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.457456 (E_RNA) where: Base-Base interactions energy: -550.928 where: short stacking energy: -238.557 Base-Backbone interact. energy: -0.905 local terms energy: -228.624338 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -66.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -737.312938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.312938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.312938 (E_RNA) where: Base-Base interactions energy: -526.532 where: short stacking energy: -222.251 Base-Backbone interact. energy: -0.556 local terms energy: -210.225146 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -63.740 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: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -679.818999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.818999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.818999 (E_RNA) where: Base-Base interactions energy: -485.527 where: short stacking energy: -212.827 Base-Backbone interact. energy: -1.819 local terms energy: -192.472813 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -639.242733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.242733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.242733 (E_RNA) where: Base-Base interactions energy: -451.459 where: short stacking energy: -175.394 Base-Backbone interact. energy: -4.680 local terms energy: -183.103706 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.152 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: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -613.332855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.332855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.332855 (E_RNA) where: Base-Base interactions energy: -420.784 where: short stacking energy: -195.986 Base-Backbone interact. energy: -1.209 local terms energy: -191.340284 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -520.722780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.722780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.722780 (E_RNA) where: Base-Base interactions energy: -359.884 where: short stacking energy: -154.789 Base-Backbone interact. energy: -1.814 local terms energy: -159.024782 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -481.861292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.861292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.861292 (E_RNA) where: Base-Base interactions energy: -324.600 where: short stacking energy: -132.297 Base-Backbone interact. energy: 6.525 local terms energy: -163.786366 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -487.591321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.591321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.591321 (E_RNA) where: Base-Base interactions energy: -319.077 where: short stacking energy: -131.322 Base-Backbone interact. energy: -0.599 local terms energy: -167.915382 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -297.364267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.364267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.364267 (E_RNA) where: Base-Base interactions energy: -172.045 where: short stacking energy: -91.101 Base-Backbone interact. energy: -1.562 local terms energy: -123.757831 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -9.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -775.879940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.879940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.879940 (E_RNA) where: Base-Base interactions energy: -548.109 where: short stacking energy: -239.754 Base-Backbone interact. energy: -0.360 local terms energy: -227.410845 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -67.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -776.729777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.729777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.729777 (E_RNA) where: Base-Base interactions energy: -556.201 where: short stacking energy: -240.939 Base-Backbone interact. energy: -0.253 local terms energy: -220.275696 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -65.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -732.756491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.756491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.756491 (E_RNA) where: Base-Base interactions energy: -513.904 where: short stacking energy: -218.695 Base-Backbone interact. energy: -0.011 local terms energy: -218.841767 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -60.454 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -667.462430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.462430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.462430 (E_RNA) where: Base-Base interactions energy: -467.509 where: short stacking energy: -201.954 Base-Backbone interact. energy: -0.110 local terms energy: -199.842562 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -626.312686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.312686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.312686 (E_RNA) where: Base-Base interactions energy: -436.227 where: short stacking energy: -196.107 Base-Backbone interact. energy: -0.446 local terms energy: -189.639695 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -609.507098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.507098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.507098 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -202.976 Base-Backbone interact. energy: -0.510 local terms energy: -192.630842 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -54.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -537.592925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.592925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.592925 (E_RNA) where: Base-Base interactions energy: -383.850 where: short stacking energy: -176.797 Base-Backbone interact. energy: 5.256 local terms energy: -158.999230 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -486.188929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.188929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.188929 (E_RNA) where: Base-Base interactions energy: -327.878 where: short stacking energy: -137.054 Base-Backbone interact. energy: -1.235 local terms energy: -157.075546 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -16.005 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: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -513.373278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.373278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.373278 (E_RNA) where: Base-Base interactions energy: -358.905 where: short stacking energy: -149.917 Base-Backbone interact. energy: -1.032 local terms energy: -153.436413 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -331.090042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.090042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.090042 (E_RNA) where: Base-Base interactions energy: -188.585 where: short stacking energy: -86.713 Base-Backbone interact. energy: -0.777 local terms energy: -141.728616 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.041 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: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -774.566635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.566635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.566635 (E_RNA) where: Base-Base interactions energy: -548.363 where: short stacking energy: -241.144 Base-Backbone interact. energy: -0.476 local terms energy: -225.727225 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -66.296 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: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -734.802187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.802187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.802187 (E_RNA) where: Base-Base interactions energy: -526.402 where: short stacking energy: -222.184 Base-Backbone interact. energy: -0.726 local terms energy: -207.674384 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -59.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -752.393664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.393664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.393664 (E_RNA) where: Base-Base interactions energy: -540.358 where: short stacking energy: -236.164 Base-Backbone interact. energy: -0.144 local terms energy: -211.892193 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -65.350 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: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -641.284646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.284646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.284646 (E_RNA) where: Base-Base interactions energy: -448.231 where: short stacking energy: -185.589 Base-Backbone interact. energy: -0.120 local terms energy: -192.932814 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -644.957157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.957157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.957157 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -188.263 Base-Backbone interact. energy: -0.249 local terms energy: -201.508374 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -604.345747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.345747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.345747 (E_RNA) where: Base-Base interactions energy: -413.587 where: short stacking energy: -179.734 Base-Backbone interact. energy: -2.197 local terms energy: -188.561829 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -556.438650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.438650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.438650 (E_RNA) where: Base-Base interactions energy: -373.657 where: short stacking energy: -179.524 Base-Backbone interact. energy: -1.812 local terms energy: -180.969487 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -46.910 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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -492.946062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.946062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.946062 (E_RNA) where: Base-Base interactions energy: -350.946 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.751 local terms energy: -141.248841 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -27.645 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: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -499.402520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.402520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.402520 (E_RNA) where: Base-Base interactions energy: -338.934 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.716 local terms energy: -159.752530 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -358.036848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.036848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.036848 (E_RNA) where: Base-Base interactions energy: -234.816 where: short stacking energy: -117.423 Base-Backbone interact. energy: 0.026 local terms energy: -123.246360 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -12.533 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: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -749.471763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.471763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.471763 (E_RNA) where: Base-Base interactions energy: -530.695 where: short stacking energy: -223.803 Base-Backbone interact. energy: -0.144 local terms energy: -218.632816 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -54.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -761.232182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.232182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.232182 (E_RNA) where: Base-Base interactions energy: -542.336 where: short stacking energy: -232.849 Base-Backbone interact. energy: -0.427 local terms energy: -218.469284 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -59.504 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -762.517471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.517471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.517471 (E_RNA) where: Base-Base interactions energy: -539.515 where: short stacking energy: -231.343 Base-Backbone interact. energy: -0.495 local terms energy: -222.506779 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -60.223 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: 148 Temperature: 1.050000 Total energy: -644.071836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.071836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.071836 (E_RNA) where: Base-Base interactions energy: -463.341 where: short stacking energy: -201.707 Base-Backbone interact. energy: -1.525 local terms energy: -179.206055 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -649.089593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.089593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.089593 (E_RNA) where: Base-Base interactions energy: -452.465 where: short stacking energy: -186.447 Base-Backbone interact. energy: -1.682 local terms energy: -194.943188 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -54.487 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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -581.964794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.964794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.964794 (E_RNA) where: Base-Base interactions energy: -406.999 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.526 local terms energy: -174.440394 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -583.018963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018963 (E_RNA) where: Base-Base interactions energy: -413.920 where: short stacking energy: -184.356 Base-Backbone interact. energy: -1.170 local terms energy: -167.928444 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -45.816 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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -483.520214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.520214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.520214 (E_RNA) where: Base-Base interactions energy: -336.947 where: short stacking energy: -146.265 Base-Backbone interact. energy: 0.962 local terms energy: -147.535218 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -35.951 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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -487.872222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.872222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.872222 (E_RNA) where: Base-Base interactions energy: -336.520 where: short stacking energy: -123.061 Base-Backbone interact. energy: 1.105 local terms energy: -152.457515 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -24.059 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: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -342.866705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.866705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.866705 (E_RNA) where: Base-Base interactions energy: -220.129 where: short stacking energy: -110.873 Base-Backbone interact. energy: 0.451 local terms energy: -123.189107 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -13.862 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: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -773.012138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.012138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.012138 (E_RNA) where: Base-Base interactions energy: -552.570 where: short stacking energy: -227.847 Base-Backbone interact. energy: -0.087 local terms energy: -220.355109 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -60.327 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: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -771.593395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.593395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.593395 (E_RNA) where: Base-Base interactions energy: -544.974 where: short stacking energy: -232.427 Base-Backbone interact. energy: -0.285 local terms energy: -226.333719 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -752.686916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.686916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.686916 (E_RNA) where: Base-Base interactions energy: -539.819 where: short stacking energy: -230.220 Base-Backbone interact. energy: -0.951 local terms energy: -211.917206 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -61.842 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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -654.951554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.951554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.951554 (E_RNA) where: Base-Base interactions energy: -466.981 where: short stacking energy: -182.975 Base-Backbone interact. energy: -4.079 local terms energy: -183.892138 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -637.758500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.758500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.758500 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -200.934 Base-Backbone interact. energy: -0.620 local terms energy: -193.506247 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -614.665532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.665532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.665532 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -194.523 Base-Backbone interact. energy: 0.116 local terms energy: -188.212283 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -559.101778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.101778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.101778 (E_RNA) where: Base-Base interactions energy: -378.098 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.753 local terms energy: -180.250353 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -528.041413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.041413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.041413 (E_RNA) where: Base-Base interactions energy: -361.328 where: short stacking energy: -148.403 Base-Backbone interact. energy: 2.546 local terms energy: -169.259637 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -493.907135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.907135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.907135 (E_RNA) where: Base-Base interactions energy: -347.698 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.914 local terms energy: -145.294996 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -285.610043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.610043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.610043 (E_RNA) where: Base-Base interactions energy: -160.921 where: short stacking energy: -97.785 Base-Backbone interact. energy: -0.102 local terms energy: -124.586774 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -12.877 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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -785.248348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.248348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.248348 (E_RNA) where: Base-Base interactions energy: -568.869 where: short stacking energy: -235.947 Base-Backbone interact. energy: 0.001 local terms energy: -216.380829 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -67.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -770.686522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.686522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.686522 (E_RNA) where: Base-Base interactions energy: -541.633 where: short stacking energy: -230.232 Base-Backbone interact. energy: -0.636 local terms energy: -228.416831 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -63.419 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: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -739.508811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.508811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.508811 (E_RNA) where: Base-Base interactions energy: -524.464 where: short stacking energy: -210.129 Base-Backbone interact. energy: -0.532 local terms energy: -214.511934 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -660.943259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.943259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.943259 (E_RNA) where: Base-Base interactions energy: -470.059 where: short stacking energy: -180.430 Base-Backbone interact. energy: -0.689 local terms energy: -190.194978 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -44.103 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: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -627.488194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.488194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.488194 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -186.814 Base-Backbone interact. energy: -0.758 local terms energy: -193.538809 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -52.854 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: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -589.197575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.197575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197575 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.732 local terms energy: -169.063443 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -540.631984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.631984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.631984 (E_RNA) where: Base-Base interactions energy: -370.018 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.536 local terms energy: -170.077776 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -36.108 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -558.129530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.129530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.129530 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.908 local terms energy: -158.661005 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -35.178 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: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -501.674559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.674559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.674559 (E_RNA) where: Base-Base interactions energy: -350.492 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.492 local terms energy: -150.690218 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -274.520500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.520500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.520500 (E_RNA) where: Base-Base interactions energy: -157.577 where: short stacking energy: -55.815 Base-Backbone interact. energy: -1.504 local terms energy: -115.438951 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: 3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -791.255362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.255362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.255362 (E_RNA) where: Base-Base interactions energy: -560.560 where: short stacking energy: -236.249 Base-Backbone interact. energy: -0.467 local terms energy: -230.228583 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -65.171 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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -749.583619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.583619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.583619 (E_RNA) where: Base-Base interactions energy: -525.555 where: short stacking energy: -224.502 Base-Backbone interact. energy: -0.732 local terms energy: -223.295795 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -65.319 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -728.527194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.527194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.527194 (E_RNA) where: Base-Base interactions energy: -516.817 where: short stacking energy: -221.732 Base-Backbone interact. energy: -0.113 local terms energy: -211.596401 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -59.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -676.037634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.037634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.037634 (E_RNA) where: Base-Base interactions energy: -476.202 where: short stacking energy: -183.884 Base-Backbone interact. energy: 1.311 local terms energy: -201.146162 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -632.364479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.364479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.364479 (E_RNA) where: Base-Base interactions energy: -437.248 where: short stacking energy: -186.738 Base-Backbone interact. energy: -0.804 local terms energy: -194.312401 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -605.449796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.449796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.449796 (E_RNA) where: Base-Base interactions energy: -417.661 where: short stacking energy: -183.226 Base-Backbone interact. energy: -0.020 local terms energy: -187.769362 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -43.893 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: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -514.676542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.676542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.676542 (E_RNA) where: Base-Base interactions energy: -343.298 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.072 local terms energy: -171.306227 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -515.184909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.184909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.184909 (E_RNA) where: Base-Base interactions energy: -359.699 where: short stacking energy: -152.412 Base-Backbone interact. energy: -1.378 local terms energy: -154.107535 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -34.904 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: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -524.942864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.942864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.942864 (E_RNA) where: Base-Base interactions energy: -375.529 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.527 local terms energy: -148.886524 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -287.375742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.375742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.375742 (E_RNA) where: Base-Base interactions energy: -154.522 where: short stacking energy: -87.852 Base-Backbone interact. energy: -0.546 local terms energy: -132.307318 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -8.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -780.881500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.881500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.881500 (E_RNA) where: Base-Base interactions energy: -564.438 where: short stacking energy: -228.711 Base-Backbone interact. energy: 0.279 local terms energy: -216.721667 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -67.614 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: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -751.129627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.129627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.129627 (E_RNA) where: Base-Base interactions energy: -534.747 where: short stacking energy: -231.813 Base-Backbone interact. energy: -0.739 local terms energy: -215.643128 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -60.078 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -732.214894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.214894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.214894 (E_RNA) where: Base-Base interactions energy: -513.041 where: short stacking energy: -234.734 Base-Backbone interact. energy: 0.835 local terms energy: -220.008715 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -68.499 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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -670.590802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.590802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.590802 (E_RNA) where: Base-Base interactions energy: -494.394 where: short stacking energy: -191.258 Base-Backbone interact. energy: -1.443 local terms energy: -174.753067 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -44.996 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: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -635.914725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.914725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.914725 (E_RNA) where: Base-Base interactions energy: -442.372 where: short stacking energy: -189.538 Base-Backbone interact. energy: -0.554 local terms energy: -192.988888 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -52.293 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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -628.677272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.677272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.677272 (E_RNA) where: Base-Base interactions energy: -441.421 where: short stacking energy: -197.070 Base-Backbone interact. energy: 0.558 local terms energy: -187.814032 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -50.565 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: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -539.578321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.578321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.578321 (E_RNA) where: Base-Base interactions energy: -367.428 where: short stacking energy: -148.951 Base-Backbone interact. energy: -2.190 local terms energy: -169.959913 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -490.904796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.904796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.904796 (E_RNA) where: Base-Base interactions energy: -330.707 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.224 local terms energy: -159.973435 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -20.205 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: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -505.209228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.209228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.209228 (E_RNA) where: Base-Base interactions energy: -345.734 where: short stacking energy: -154.612 Base-Backbone interact. energy: -1.864 local terms energy: -157.611638 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -271.604045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.604045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.604045 (E_RNA) where: Base-Base interactions energy: -154.803 where: short stacking energy: -91.295 Base-Backbone interact. energy: 4.657 local terms energy: -121.458023 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -5.464 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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -791.354033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.354033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.354033 (E_RNA) where: Base-Base interactions energy: -564.542 where: short stacking energy: -236.988 Base-Backbone interact. energy: -0.392 local terms energy: -226.420525 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -65.779 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: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -744.482686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.482686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.482686 (E_RNA) where: Base-Base interactions energy: -538.468 where: short stacking energy: -235.262 Base-Backbone interact. energy: -0.114 local terms energy: -205.900079 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -58.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -729.393857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.393857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.393857 (E_RNA) where: Base-Base interactions energy: -526.359 where: short stacking energy: -214.445 Base-Backbone interact. energy: -0.929 local terms energy: -202.105941 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -54.346 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: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -655.382209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.382209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.382209 (E_RNA) where: Base-Base interactions energy: -461.114 where: short stacking energy: -186.712 Base-Backbone interact. energy: -1.551 local terms energy: -192.717334 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -640.845675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.845675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.845675 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -185.512 Base-Backbone interact. energy: -0.377 local terms energy: -203.604882 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -624.022620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.022620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.022620 (E_RNA) where: Base-Base interactions energy: -445.759 where: short stacking energy: -203.488 Base-Backbone interact. energy: 0.161 local terms energy: -178.424898 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -563.490086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.490086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.490086 (E_RNA) where: Base-Base interactions energy: -383.251 where: short stacking energy: -149.984 Base-Backbone interact. energy: -1.024 local terms energy: -179.215235 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -504.114367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.114367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.114367 (E_RNA) where: Base-Base interactions energy: -362.518 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.972 local terms energy: -140.624116 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -21.739 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -479.096576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.096576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.096576 (E_RNA) where: Base-Base interactions energy: -331.833 where: short stacking energy: -134.935 Base-Backbone interact. energy: -2.115 local terms energy: -145.148810 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -29.715 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: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -302.969611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.969611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.969611 (E_RNA) where: Base-Base interactions energy: -158.796 where: short stacking energy: -105.685 Base-Backbone interact. energy: 0.502 local terms energy: -144.676170 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -790.202064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.202064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.202064 (E_RNA) where: Base-Base interactions energy: -561.225 where: short stacking energy: -238.954 Base-Backbone interact. energy: -0.046 local terms energy: -228.931337 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -69.127 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -764.415850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.415850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.415850 (E_RNA) where: Base-Base interactions energy: -537.625 where: short stacking energy: -230.424 Base-Backbone interact. energy: -0.272 local terms energy: -226.519231 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -69.113 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -724.529206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.529206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.529206 (E_RNA) where: Base-Base interactions energy: -520.970 where: short stacking energy: -216.920 Base-Backbone interact. energy: -0.278 local terms energy: -203.280716 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -654.094201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.094201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.094201 (E_RNA) where: Base-Base interactions energy: -461.816 where: short stacking energy: -178.351 Base-Backbone interact. energy: 5.034 local terms energy: -197.312433 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -41.911 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: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -671.003550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.003550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.003550 (E_RNA) where: Base-Base interactions energy: -476.796 where: short stacking energy: -203.902 Base-Backbone interact. energy: -0.080 local terms energy: -194.127540 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -631.922464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.922464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.922464 (E_RNA) where: Base-Base interactions energy: -450.814 where: short stacking energy: -193.096 Base-Backbone interact. energy: -2.512 local terms energy: -178.597160 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.222 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: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -571.158812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.158812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.158812 (E_RNA) where: Base-Base interactions energy: -397.394 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.414 local terms energy: -173.350868 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -519.179826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.179826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.179826 (E_RNA) where: Base-Base interactions energy: -368.293 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.487 local terms energy: -150.400304 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -33.689 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: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -511.848000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.848000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.848000 (E_RNA) where: Base-Base interactions energy: -343.933 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.930 local terms energy: -166.985610 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -34.825 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: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -309.553472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.553472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.553472 (E_RNA) where: Base-Base interactions energy: -175.804 where: short stacking energy: -78.321 Base-Backbone interact. energy: -0.994 local terms energy: -132.755487 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -786.500762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.500762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.500762 (E_RNA) where: Base-Base interactions energy: -567.009 where: short stacking energy: -236.499 Base-Backbone interact. energy: -0.662 local terms energy: -218.829052 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -66.254 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: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -752.938886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.938886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.938886 (E_RNA) where: Base-Base interactions energy: -528.090 where: short stacking energy: -232.079 Base-Backbone interact. energy: -0.632 local terms energy: -224.216660 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -63.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -719.288624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.288624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.288624 (E_RNA) where: Base-Base interactions energy: -513.473 where: short stacking energy: -216.976 Base-Backbone interact. energy: -0.259 local terms energy: -205.557074 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -56.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -666.311148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.311148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.311148 (E_RNA) where: Base-Base interactions energy: -478.474 where: short stacking energy: -198.195 Base-Backbone interact. energy: -2.394 local terms energy: -185.443525 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -649.204307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.204307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.204307 (E_RNA) where: Base-Base interactions energy: -461.947 where: short stacking energy: -191.885 Base-Backbone interact. energy: -0.131 local terms energy: -187.126446 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -60.101 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: 155 Temperature: 1.150000 Total energy: -629.985374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.985374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.985374 (E_RNA) where: Base-Base interactions energy: -445.096 where: short stacking energy: -187.355 Base-Backbone interact. energy: -1.217 local terms energy: -183.672298 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -52.097 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -559.467741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.467741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.467741 (E_RNA) where: Base-Base interactions energy: -400.875 where: short stacking energy: -167.641 Base-Backbone interact. energy: 4.223 local terms energy: -162.815685 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -35.984 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: 155 Temperature: 1.250000 Total energy: -522.640366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.640366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.640366 (E_RNA) where: Base-Base interactions energy: -346.733 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.405 local terms energy: -175.501683 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -39.336 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: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -516.325373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.325373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.325373 (E_RNA) where: Base-Base interactions energy: -351.789 where: short stacking energy: -149.112 Base-Backbone interact. energy: -1.179 local terms energy: -163.357092 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -24.731 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: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -360.192233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.192233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.192233 (E_RNA) where: Base-Base interactions energy: -237.756 where: short stacking energy: -92.687 Base-Backbone interact. energy: -1.156 local terms energy: -121.281009 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -21.400 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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -782.543009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.543009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.543009 (E_RNA) where: Base-Base interactions energy: -567.405 where: short stacking energy: -246.837 Base-Backbone interact. energy: -0.661 local terms energy: -214.476967 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -65.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -763.255204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.255204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.255204 (E_RNA) where: Base-Base interactions energy: -553.111 where: short stacking energy: -234.559 Base-Backbone interact. energy: 1.261 local terms energy: -211.405542 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -60.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -703.178647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.178647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.178647 (E_RNA) where: Base-Base interactions energy: -511.935 where: short stacking energy: -204.234 Base-Backbone interact. energy: -2.244 local terms energy: -189.000058 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -716.042978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.042978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.042978 (E_RNA) where: Base-Base interactions energy: -514.784 where: short stacking energy: -229.094 Base-Backbone interact. energy: -0.425 local terms energy: -200.834035 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -54.562 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: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -663.200524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.200524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.200524 (E_RNA) where: Base-Base interactions energy: -466.125 where: short stacking energy: -209.951 Base-Backbone interact. energy: -0.122 local terms energy: -196.953827 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -58.987 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: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -618.635179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.635179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.635179 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.858 local terms energy: -191.318569 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -552.639457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.639457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.639457 (E_RNA) where: Base-Base interactions energy: -375.341 where: short stacking energy: -155.038 Base-Backbone interact. energy: 0.751 local terms energy: -178.049260 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -548.419764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.419764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.419764 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -178.328 Base-Backbone interact. energy: -1.456 local terms energy: -149.472631 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -506.935771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.935771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.935771 (E_RNA) where: Base-Base interactions energy: -354.806 where: short stacking energy: -156.641 Base-Backbone interact. energy: -1.409 local terms energy: -150.720355 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -387.554873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.554873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.554873 (E_RNA) where: Base-Base interactions energy: -227.924 where: short stacking energy: -114.606 Base-Backbone interact. energy: -1.054 local terms energy: -158.576348 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -28.926 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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -794.650041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.650041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.650041 (E_RNA) where: Base-Base interactions energy: -577.500 where: short stacking energy: -243.873 Base-Backbone interact. energy: -0.106 local terms energy: -217.044874 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -63.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -756.450502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.450502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.450502 (E_RNA) where: Base-Base interactions energy: -533.970 where: short stacking energy: -227.212 Base-Backbone interact. energy: -0.336 local terms energy: -222.145074 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -63.194 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: 157 Temperature: 1.000000 Total energy: -703.610377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.610377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.610377 (E_RNA) where: Base-Base interactions energy: -514.956 where: short stacking energy: -199.695 Base-Backbone interact. energy: 1.880 local terms energy: -190.534969 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.148 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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -726.473277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.473277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.473277 (E_RNA) where: Base-Base interactions energy: -521.816 where: short stacking energy: -224.929 Base-Backbone interact. energy: -1.366 local terms energy: -203.291460 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -63.332 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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -651.890867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.890867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.890867 (E_RNA) where: Base-Base interactions energy: -465.249 where: short stacking energy: -204.952 Base-Backbone interact. energy: -0.848 local terms energy: -185.794098 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -628.698169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.698169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.698169 (E_RNA) where: Base-Base interactions energy: -444.387 where: short stacking energy: -181.895 Base-Backbone interact. energy: 0.286 local terms energy: -184.597265 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -543.190054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.190054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.190054 (E_RNA) where: Base-Base interactions energy: -369.196 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.531 local terms energy: -173.463092 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -506.652489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.652489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.652489 (E_RNA) where: Base-Base interactions energy: -370.187 where: short stacking energy: -143.614 Base-Backbone interact. energy: -1.249 local terms energy: -135.216438 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -24.792 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: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -503.891051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.891051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.891051 (E_RNA) where: Base-Base interactions energy: -361.495 where: short stacking energy: -147.411 Base-Backbone interact. energy: -0.445 local terms energy: -141.951339 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -13.368 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: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -379.231030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.231030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.231030 (E_RNA) where: Base-Base interactions energy: -257.128 where: short stacking energy: -104.096 Base-Backbone interact. energy: 0.183 local terms energy: -122.285453 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -781.764670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.764670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.764670 (E_RNA) where: Base-Base interactions energy: -565.360 where: short stacking energy: -233.793 Base-Backbone interact. energy: -0.953 local terms energy: -215.451796 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -64.061 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -756.044198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.044198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.044198 (E_RNA) where: Base-Base interactions energy: -541.913 where: short stacking energy: -226.689 Base-Backbone interact. energy: -0.635 local terms energy: -213.496722 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -64.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -739.946221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.946221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.946221 (E_RNA) where: Base-Base interactions energy: -532.444 where: short stacking energy: -226.201 Base-Backbone interact. energy: -0.830 local terms energy: -206.671519 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -55.537 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: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -693.643241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.643241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.643241 (E_RNA) where: Base-Base interactions energy: -494.010 where: short stacking energy: -196.668 Base-Backbone interact. energy: -0.748 local terms energy: -198.885298 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -46.649 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: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -654.308876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.308876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.308876 (E_RNA) where: Base-Base interactions energy: -451.460 where: short stacking energy: -197.555 Base-Backbone interact. energy: -0.423 local terms energy: -202.425204 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -48.716 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: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -617.212534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.212534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.212534 (E_RNA) where: Base-Base interactions energy: -434.198 where: short stacking energy: -192.566 Base-Backbone interact. energy: 0.789 local terms energy: -183.803631 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -573.270541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.270541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.270541 (E_RNA) where: Base-Base interactions energy: -392.657 where: short stacking energy: -175.610 Base-Backbone interact. energy: -0.453 local terms energy: -180.160486 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -35.049 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: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -519.149355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.149355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.149355 (E_RNA) where: Base-Base interactions energy: -362.387 where: short stacking energy: -138.778 Base-Backbone interact. energy: 0.090 local terms energy: -156.852449 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -524.808743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.808743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.808743 (E_RNA) where: Base-Base interactions energy: -354.287 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.135 local terms energy: -170.386484 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -40.298 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: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -420.846100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.846100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.846100 (E_RNA) where: Base-Base interactions energy: -269.476 where: short stacking energy: -127.481 Base-Backbone interact. energy: -0.429 local terms energy: -150.941089 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.600 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: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -782.307515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.307515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.307515 (E_RNA) where: Base-Base interactions energy: -566.820 where: short stacking energy: -229.211 Base-Backbone interact. energy: -0.743 local terms energy: -214.745333 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -61.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -759.974581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.974581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.974581 (E_RNA) where: Base-Base interactions energy: -537.986 where: short stacking energy: -218.812 Base-Backbone interact. energy: -0.500 local terms energy: -221.488350 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -60.072 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: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -732.468359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.468359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.468359 (E_RNA) where: Base-Base interactions energy: -511.975 where: short stacking energy: -208.237 Base-Backbone interact. energy: -1.317 local terms energy: -219.176764 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -52.367 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: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -663.499341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.499341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.499341 (E_RNA) where: Base-Base interactions energy: -454.247 where: short stacking energy: -203.871 Base-Backbone interact. energy: -2.014 local terms energy: -207.238227 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -59.842 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: 159 Temperature: 1.100000 Total energy: -625.440966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.440966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.440966 (E_RNA) where: Base-Base interactions energy: -428.095 where: short stacking energy: -176.026 Base-Backbone interact. energy: -0.099 local terms energy: -197.247198 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -593.598866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.598866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.598866 (E_RNA) where: Base-Base interactions energy: -397.854 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.207 local terms energy: -195.537916 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.075 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: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -599.148744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.148744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.148744 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -173.400 Base-Backbone interact. energy: 0.368 local terms energy: -166.620056 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -576.295764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.295764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295764 (E_RNA) where: Base-Base interactions energy: -406.484 where: short stacking energy: -180.755 Base-Backbone interact. energy: 0.763 local terms energy: -170.574643 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -507.238813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.238813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.238813 (E_RNA) where: Base-Base interactions energy: -343.229 where: short stacking energy: -147.534 Base-Backbone interact. energy: 0.284 local terms energy: -164.293442 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -30.266 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -398.974204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.974204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.974204 (E_RNA) where: Base-Base interactions energy: -261.830 where: short stacking energy: -116.946 Base-Backbone interact. energy: 1.012 local terms energy: -138.156816 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -775.968058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.968058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.968058 (E_RNA) where: Base-Base interactions energy: -557.233 where: short stacking energy: -223.445 Base-Backbone interact. energy: 0.724 local terms energy: -219.458687 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -64.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -756.660673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.660673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.660673 (E_RNA) where: Base-Base interactions energy: -538.677 where: short stacking energy: -225.197 Base-Backbone interact. energy: 1.453 local terms energy: -219.436596 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -61.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -727.703954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.703954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.703954 (E_RNA) where: Base-Base interactions energy: -525.266 where: short stacking energy: -216.191 Base-Backbone interact. energy: -0.289 local terms energy: -202.148627 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -60.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -658.637556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.637556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.637556 (E_RNA) where: Base-Base interactions energy: -457.326 where: short stacking energy: -209.740 Base-Backbone interact. energy: 2.245 local terms energy: -203.556744 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -51.112 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: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -641.732586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.732586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.732586 (E_RNA) where: Base-Base interactions energy: -439.928 where: short stacking energy: -188.845 Base-Backbone interact. energy: 0.848 local terms energy: -202.652760 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -46.400 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: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -582.635344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.635344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.635344 (E_RNA) where: Base-Base interactions energy: -395.323 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.628 local terms energy: -186.683882 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -46.251 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: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -618.517334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.517334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.517334 (E_RNA) where: Base-Base interactions energy: -435.344 where: short stacking energy: -182.803 Base-Backbone interact. energy: 0.576 local terms energy: -183.749805 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -45.571 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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -531.450243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.450243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.450243 (E_RNA) where: Base-Base interactions energy: -379.231 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.374 local terms energy: -151.845009 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -32.966 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: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -513.371714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.371714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.371714 (E_RNA) where: Base-Base interactions energy: -370.011 where: short stacking energy: -160.545 Base-Backbone interact. energy: 4.530 local terms energy: -147.890786 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -19.903 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: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -418.903586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.903586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.903586 (E_RNA) where: Base-Base interactions energy: -287.382 where: short stacking energy: -144.832 Base-Backbone interact. energy: -0.848 local terms energy: -130.673500 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -18.387 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: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -771.332394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.332394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.332394 (E_RNA) where: Base-Base interactions energy: -543.059 where: short stacking energy: -217.801 Base-Backbone interact. energy: -0.400 local terms energy: -227.873474 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -774.218654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.218654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.218654 (E_RNA) where: Base-Base interactions energy: -539.402 where: short stacking energy: -240.662 Base-Backbone interact. energy: -1.363 local terms energy: -233.452952 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -69.940 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: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -721.092911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.092911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.092911 (E_RNA) where: Base-Base interactions energy: -528.185 where: short stacking energy: -223.471 Base-Backbone interact. energy: -0.404 local terms energy: -192.504071 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -58.265 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: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -653.782515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.782515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.782515 (E_RNA) where: Base-Base interactions energy: -457.590 where: short stacking energy: -202.210 Base-Backbone interact. energy: -0.666 local terms energy: -195.525996 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -635.641736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.641736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.641736 (E_RNA) where: Base-Base interactions energy: -444.563 where: short stacking energy: -179.962 Base-Backbone interact. energy: 0.248 local terms energy: -191.326695 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -616.678466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.678466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.678466 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -163.056 Base-Backbone interact. energy: -2.170 local terms energy: -191.263661 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -37.681 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: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -570.923451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.923451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.923451 (E_RNA) where: Base-Base interactions energy: -402.809 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.283 local terms energy: -167.831523 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -519.876737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.876737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.876737 (E_RNA) where: Base-Base interactions energy: -351.988 where: short stacking energy: -153.064 Base-Backbone interact. energy: -1.245 local terms energy: -166.644350 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -525.295177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.295177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.295177 (E_RNA) where: Base-Base interactions energy: -378.369 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.496 local terms energy: -146.429535 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -32.463 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: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -417.514442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.514442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.514442 (E_RNA) where: Base-Base interactions energy: -276.102 where: short stacking energy: -112.371 Base-Backbone interact. energy: 1.032 local terms energy: -142.443918 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -16.435 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: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -789.280599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.280599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.280599 (E_RNA) where: Base-Base interactions energy: -555.590 where: short stacking energy: -235.304 Base-Backbone interact. energy: -0.488 local terms energy: -233.203100 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -67.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -779.038486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.038486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.038486 (E_RNA) where: Base-Base interactions energy: -564.770 where: short stacking energy: -220.359 Base-Backbone interact. energy: -0.921 local terms energy: -213.347741 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -61.839 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: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -715.567635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.567635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.567635 (E_RNA) where: Base-Base interactions energy: -505.548 where: short stacking energy: -206.974 Base-Backbone interact. energy: -1.234 local terms energy: -208.785735 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -53.342 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: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -665.076606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.076606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.076606 (E_RNA) where: Base-Base interactions energy: -469.325 where: short stacking energy: -217.887 Base-Backbone interact. energy: -1.108 local terms energy: -194.643905 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -53.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -645.309717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.309717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.309717 (E_RNA) where: Base-Base interactions energy: -459.671 where: short stacking energy: -182.649 Base-Backbone interact. energy: -1.462 local terms energy: -184.176335 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -45.466 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: 162 Temperature: 1.150000 Total energy: -627.302078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.302078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.302078 (E_RNA) where: Base-Base interactions energy: -444.551 where: short stacking energy: -188.244 Base-Backbone interact. energy: -0.468 local terms energy: -182.282806 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -44.555 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: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -545.855145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.855145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.855145 (E_RNA) where: Base-Base interactions energy: -386.130 where: short stacking energy: -167.212 Base-Backbone interact. energy: 0.107 local terms energy: -159.832494 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -486.675264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.675264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.675264 (E_RNA) where: Base-Base interactions energy: -332.415 where: short stacking energy: -139.233 Base-Backbone interact. energy: -0.798 local terms energy: -153.461838 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -26.022 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: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -529.690484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.690484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.690484 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -172.336 Base-Backbone interact. energy: 1.585 local terms energy: -151.715085 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -28.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -428.717687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.717687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.717687 (E_RNA) where: Base-Base interactions energy: -266.560 where: short stacking energy: -130.966 Base-Backbone interact. energy: -1.923 local terms energy: -160.234616 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -22.578 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: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -793.502358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.502358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.502358 (E_RNA) where: Base-Base interactions energy: -563.452 where: short stacking energy: -234.947 Base-Backbone interact. energy: -0.368 local terms energy: -229.682134 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -66.519 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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -772.521122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.521122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.521122 (E_RNA) where: Base-Base interactions energy: -550.661 where: short stacking energy: -222.818 Base-Backbone interact. energy: -0.891 local terms energy: -220.968578 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -739.580450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.580450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.580450 (E_RNA) where: Base-Base interactions energy: -532.277 where: short stacking energy: -219.097 Base-Backbone interact. energy: -0.916 local terms energy: -206.386681 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -57.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -658.700638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.700638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.700638 (E_RNA) where: Base-Base interactions energy: -458.567 where: short stacking energy: -212.777 Base-Backbone interact. energy: -0.510 local terms energy: -199.624530 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -641.481820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.481820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.481820 (E_RNA) where: Base-Base interactions energy: -449.131 where: short stacking energy: -174.659 Base-Backbone interact. energy: -2.580 local terms energy: -189.770191 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -42.651 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: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -638.123572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.123572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.123572 (E_RNA) where: Base-Base interactions energy: -450.246 where: short stacking energy: -188.654 Base-Backbone interact. energy: 0.998 local terms energy: -188.874820 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -568.180651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.180651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.180651 (E_RNA) where: Base-Base interactions energy: -393.684 where: short stacking energy: -159.281 Base-Backbone interact. energy: -1.343 local terms energy: -173.153556 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -574.399632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.399632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.399632 (E_RNA) where: Base-Base interactions energy: -399.618 where: short stacking energy: -179.532 Base-Backbone interact. energy: 0.638 local terms energy: -175.420035 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -475.628188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.628188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.628188 (E_RNA) where: Base-Base interactions energy: -324.271 where: short stacking energy: -147.293 Base-Backbone interact. energy: -1.296 local terms energy: -150.061054 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -437.367250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.367250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.367250 (E_RNA) where: Base-Base interactions energy: -287.989 where: short stacking energy: -134.414 Base-Backbone interact. energy: 0.408 local terms energy: -149.786225 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -787.728279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.728279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.728279 (E_RNA) where: Base-Base interactions energy: -572.210 where: short stacking energy: -228.654 Base-Backbone interact. energy: -0.684 local terms energy: -214.834908 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -776.869761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.869761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.869761 (E_RNA) where: Base-Base interactions energy: -561.622 where: short stacking energy: -240.652 Base-Backbone interact. energy: -0.336 local terms energy: -214.911950 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -741.104566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.104566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.104566 (E_RNA) where: Base-Base interactions energy: -531.440 where: short stacking energy: -211.407 Base-Backbone interact. energy: 0.420 local terms energy: -210.084214 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -56.533 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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -676.052212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.052212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.052212 (E_RNA) where: Base-Base interactions energy: -465.775 where: short stacking energy: -209.734 Base-Backbone interact. energy: 0.138 local terms energy: -210.415276 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -59.317 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: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -632.709526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.709526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.709526 (E_RNA) where: Base-Base interactions energy: -450.521 where: short stacking energy: -171.499 Base-Backbone interact. energy: 0.875 local terms energy: -183.063616 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -42.932 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: 164 Temperature: 1.150000 Total energy: -622.991291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.991291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.991291 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -181.554 Base-Backbone interact. energy: -0.536 local terms energy: -179.642198 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -569.363856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.363856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363856 (E_RNA) where: Base-Base interactions energy: -396.290 where: short stacking energy: -167.165 Base-Backbone interact. energy: 0.861 local terms energy: -173.934879 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -539.604031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.604031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.604031 (E_RNA) where: Base-Base interactions energy: -358.229 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.179 local terms energy: -181.196155 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -459.445644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.445644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.445644 (E_RNA) where: Base-Base interactions energy: -299.200 where: short stacking energy: -123.041 Base-Backbone interact. energy: -0.809 local terms energy: -159.435813 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -411.268065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.268065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.268065 (E_RNA) where: Base-Base interactions energy: -269.671 where: short stacking energy: -121.800 Base-Backbone interact. energy: 0.167 local terms energy: -141.763182 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -781.332139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.332139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.332139 (E_RNA) where: Base-Base interactions energy: -553.261 where: short stacking energy: -234.587 Base-Backbone interact. energy: -0.373 local terms energy: -227.698225 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -64.056 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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -774.518989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.518989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.518989 (E_RNA) where: Base-Base interactions energy: -559.324 where: short stacking energy: -240.376 Base-Backbone interact. energy: -0.368 local terms energy: -214.826789 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -68.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -744.527203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.527203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.527203 (E_RNA) where: Base-Base interactions energy: -518.741 where: short stacking energy: -223.524 Base-Backbone interact. energy: -0.509 local terms energy: -225.276901 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -59.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -658.787728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.787728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.787728 (E_RNA) where: Base-Base interactions energy: -464.955 where: short stacking energy: -191.241 Base-Backbone interact. energy: -1.174 local terms energy: -192.658760 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -640.335661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.335661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.335661 (E_RNA) where: Base-Base interactions energy: -443.924 where: short stacking energy: -190.757 Base-Backbone interact. energy: -1.268 local terms energy: -195.143179 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -563.578720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.578720 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -172.014 Base-Backbone interact. energy: 0.324 local terms energy: -192.865062 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -42.263 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: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -598.575938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.575938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.575938 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.951 local terms energy: -171.407322 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -42.680 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: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -550.307566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.307566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.307566 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.284 local terms energy: -161.872228 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -34.289 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: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -480.013006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.013006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.013006 (E_RNA) where: Base-Base interactions energy: -325.732 where: short stacking energy: -146.120 Base-Backbone interact. energy: 0.782 local terms energy: -155.063471 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -22.005 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: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -411.662226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.662226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.662226 (E_RNA) where: Base-Base interactions energy: -269.494 where: short stacking energy: -119.598 Base-Backbone interact. energy: 0.035 local terms energy: -142.203517 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -781.785113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.785113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.785113 (E_RNA) where: Base-Base interactions energy: -546.550 where: short stacking energy: -231.972 Base-Backbone interact. energy: -1.877 local terms energy: -233.358390 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -772.129183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.129183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.129183 (E_RNA) where: Base-Base interactions energy: -548.081 where: short stacking energy: -229.006 Base-Backbone interact. energy: -0.900 local terms energy: -223.147993 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -729.849318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.849318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.849318 (E_RNA) where: Base-Base interactions energy: -521.776 where: short stacking energy: -219.390 Base-Backbone interact. energy: 1.118 local terms energy: -209.190908 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -662.065452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.065452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.065452 (E_RNA) where: Base-Base interactions energy: -469.584 where: short stacking energy: -175.009 Base-Backbone interact. energy: -1.427 local terms energy: -191.054511 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -44.968 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -625.443934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.443934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.443934 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -187.652 Base-Backbone interact. energy: -0.781 local terms energy: -185.756843 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -587.070369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.070369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.070369 (E_RNA) where: Base-Base interactions energy: -402.785 where: short stacking energy: -201.653 Base-Backbone interact. energy: -0.155 local terms energy: -184.129557 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -616.983736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.983736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.983736 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -179.462 Base-Backbone interact. energy: -1.321 local terms energy: -189.252000 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -546.667694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.667694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.667694 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -159.334 Base-Backbone interact. energy: 0.325 local terms energy: -160.813567 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -38.242 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: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -483.328463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.328463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.328463 (E_RNA) where: Base-Base interactions energy: -318.566 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.883 local terms energy: -163.879150 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -433.087261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.087261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.087261 (E_RNA) where: Base-Base interactions energy: -285.139 where: short stacking energy: -137.332 Base-Backbone interact. energy: 1.089 local terms energy: -149.036987 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -789.022785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.022785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.022785 (E_RNA) where: Base-Base interactions energy: -560.643 where: short stacking energy: -241.810 Base-Backbone interact. energy: -0.366 local terms energy: -228.013642 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -60.597 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: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -763.906403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.906403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.906403 (E_RNA) where: Base-Base interactions energy: -544.967 where: short stacking energy: -239.699 Base-Backbone interact. energy: -0.852 local terms energy: -218.087451 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -64.183 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: 167 Temperature: 1.000000 Total energy: -755.111284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.111284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.111284 (E_RNA) where: Base-Base interactions energy: -537.167 where: short stacking energy: -224.159 Base-Backbone interact. energy: -0.618 local terms energy: -217.326494 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -644.501470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.501470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.501470 (E_RNA) where: Base-Base interactions energy: -449.358 where: short stacking energy: -197.244 Base-Backbone interact. energy: -1.602 local terms energy: -193.540562 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -53.418 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: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -646.276641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.276641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.276641 (E_RNA) where: Base-Base interactions energy: -450.263 where: short stacking energy: -171.797 Base-Backbone interact. energy: -1.850 local terms energy: -194.163079 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -610.907701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.907701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.907701 (E_RNA) where: Base-Base interactions energy: -430.798 where: short stacking energy: -190.744 Base-Backbone interact. energy: 0.182 local terms energy: -180.291523 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -46.497 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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -576.018172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.018172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.018172 (E_RNA) where: Base-Base interactions energy: -393.786 where: short stacking energy: -167.796 Base-Backbone interact. energy: 3.355 local terms energy: -185.587113 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -48.644 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: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -540.993336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.993336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.993336 (E_RNA) where: Base-Base interactions energy: -364.093 where: short stacking energy: -149.294 Base-Backbone interact. energy: 1.445 local terms energy: -178.345272 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -40.968 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: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -496.651444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.651444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.651444 (E_RNA) where: Base-Base interactions energy: -357.934 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.407 local terms energy: -138.309969 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -404.834149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.834149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.834149 (E_RNA) where: Base-Base interactions energy: -258.834 where: short stacking energy: -126.777 Base-Backbone interact. energy: -0.485 local terms energy: -145.515478 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -776.824259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.824259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.824259 (E_RNA) where: Base-Base interactions energy: -548.017 where: short stacking energy: -235.374 Base-Backbone interact. energy: -1.151 local terms energy: -227.655702 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -771.381855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.381855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.381855 (E_RNA) where: Base-Base interactions energy: -555.519 where: short stacking energy: -224.753 Base-Backbone interact. energy: 1.430 local terms energy: -217.292751 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -62.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -757.605552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.605552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.605552 (E_RNA) where: Base-Base interactions energy: -548.696 where: short stacking energy: -224.551 Base-Backbone interact. energy: -0.118 local terms energy: -208.791776 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -60.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -646.103669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.103669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.103669 (E_RNA) where: Base-Base interactions energy: -452.664 where: short stacking energy: -200.100 Base-Backbone interact. energy: 3.207 local terms energy: -196.646714 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -49.817 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: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -642.673347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.673347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.673347 (E_RNA) where: Base-Base interactions energy: -455.469 where: short stacking energy: -194.978 Base-Backbone interact. energy: -0.819 local terms energy: -186.385210 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -50.700 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: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -649.784847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.784847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.784847 (E_RNA) where: Base-Base interactions energy: -469.639 where: short stacking energy: -177.603 Base-Backbone interact. energy: -1.744 local terms energy: -178.402288 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -575.501393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.501393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.501393 (E_RNA) where: Base-Base interactions energy: -407.376 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.105 local terms energy: -168.020389 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -529.263585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.263585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.263585 (E_RNA) where: Base-Base interactions energy: -378.085 where: short stacking energy: -155.982 Base-Backbone interact. energy: -1.190 local terms energy: -149.988980 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -486.861728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.861728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.861728 (E_RNA) where: Base-Base interactions energy: -336.264 where: short stacking energy: -153.023 Base-Backbone interact. energy: -1.303 local terms energy: -149.294455 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -413.277802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.277802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.277802 (E_RNA) where: Base-Base interactions energy: -267.895 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.499 local terms energy: -144.883734 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -16.794 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: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -763.053917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.053917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.053917 (E_RNA) where: Base-Base interactions energy: -543.820 where: short stacking energy: -225.366 Base-Backbone interact. energy: 0.020 local terms energy: -219.253309 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -59.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -779.243029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.243029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.243029 (E_RNA) where: Base-Base interactions energy: -562.663 where: short stacking energy: -228.320 Base-Backbone interact. energy: -0.912 local terms energy: -215.667919 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -765.347927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.347927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.347927 (E_RNA) where: Base-Base interactions energy: -539.338 where: short stacking energy: -217.395 Base-Backbone interact. energy: -0.323 local terms energy: -225.687814 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -61.032 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -659.378048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.378048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.378048 (E_RNA) where: Base-Base interactions energy: -453.457 where: short stacking energy: -200.984 Base-Backbone interact. energy: -0.383 local terms energy: -205.538103 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -59.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -654.540196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.540196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.540196 (E_RNA) where: Base-Base interactions energy: -453.183 where: short stacking energy: -198.080 Base-Backbone interact. energy: 1.183 local terms energy: -202.540179 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -52.706 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: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -645.688972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.688972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.688972 (E_RNA) where: Base-Base interactions energy: -465.367 where: short stacking energy: -175.532 Base-Backbone interact. energy: -1.252 local terms energy: -179.070678 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -44.706 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -566.694717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.694717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.694717 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.909 local terms energy: -179.113843 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -508.771367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.771367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.771367 (E_RNA) where: Base-Base interactions energy: -349.072 where: short stacking energy: -164.717 Base-Backbone interact. energy: 0.338 local terms energy: -160.037777 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -504.745010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.745010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.745010 (E_RNA) where: Base-Base interactions energy: -345.881 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.190 local terms energy: -158.673965 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -424.485393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.485393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.485393 (E_RNA) where: Base-Base interactions energy: -267.027 where: short stacking energy: -127.484 Base-Backbone interact. energy: 0.102 local terms energy: -157.560248 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -760.129037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.129037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.129037 (E_RNA) where: Base-Base interactions energy: -539.122 where: short stacking energy: -220.082 Base-Backbone interact. energy: -0.397 local terms energy: -220.610428 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -57.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -782.529972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.529972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.529972 (E_RNA) where: Base-Base interactions energy: -556.156 where: short stacking energy: -231.378 Base-Backbone interact. energy: -0.328 local terms energy: -226.046630 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -62.457 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -765.119503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.119503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.119503 (E_RNA) where: Base-Base interactions energy: -550.262 where: short stacking energy: -228.081 Base-Backbone interact. energy: -0.027 local terms energy: -214.830341 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -62.091 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: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -650.280141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.280141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.280141 (E_RNA) where: Base-Base interactions energy: -442.597 where: short stacking energy: -191.578 Base-Backbone interact. energy: -0.860 local terms energy: -206.822842 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -50.975 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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -654.551893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.551893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.551893 (E_RNA) where: Base-Base interactions energy: -443.856 where: short stacking energy: -199.155 Base-Backbone interact. energy: -0.754 local terms energy: -209.942630 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -616.255722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.255722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.255722 (E_RNA) where: Base-Base interactions energy: -443.565 where: short stacking energy: -168.009 Base-Backbone interact. energy: -1.883 local terms energy: -170.807055 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -562.034376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.034376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034376 (E_RNA) where: Base-Base interactions energy: -402.933 where: short stacking energy: -168.309 Base-Backbone interact. energy: 0.435 local terms energy: -159.536516 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -530.836003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.836003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.836003 (E_RNA) where: Base-Base interactions energy: -358.386 where: short stacking energy: -147.289 Base-Backbone interact. energy: -1.597 local terms energy: -170.852219 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -504.309555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.309555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.309555 (E_RNA) where: Base-Base interactions energy: -342.102 where: short stacking energy: -147.641 Base-Backbone interact. energy: -0.968 local terms energy: -161.239098 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -21.464 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: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -395.277304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.277304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.277304 (E_RNA) where: Base-Base interactions energy: -247.187 where: short stacking energy: -116.325 Base-Backbone interact. energy: -0.233 local terms energy: -147.856539 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -23.408 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: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -748.393266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.393266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.393266 (E_RNA) where: Base-Base interactions energy: -535.204 where: short stacking energy: -220.189 Base-Backbone interact. energy: 0.604 local terms energy: -213.793231 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -60.041 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: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -774.348729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.348729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.348729 (E_RNA) where: Base-Base interactions energy: -548.523 where: short stacking energy: -232.414 Base-Backbone interact. energy: -0.213 local terms energy: -225.613362 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -65.678 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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -765.276332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.276332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.276332 (E_RNA) where: Base-Base interactions energy: -547.390 where: short stacking energy: -230.345 Base-Backbone interact. energy: -0.396 local terms energy: -217.489590 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -66.952 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: 171 Temperature: 1.050000 Total energy: -652.337112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.337112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.337112 (E_RNA) where: Base-Base interactions energy: -457.139 where: short stacking energy: -194.633 Base-Backbone interact. energy: -0.447 local terms energy: -194.751038 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -48.448 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -653.056954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.056954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.056954 (E_RNA) where: Base-Base interactions energy: -473.927 where: short stacking energy: -200.516 Base-Backbone interact. energy: -0.522 local terms energy: -178.607516 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -55.278 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: 171 Temperature: 1.150000 Total energy: -600.232879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.232879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.232879 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -172.317 Base-Backbone interact. energy: -1.467 local terms energy: -177.769790 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -586.850434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.850434 (E_RNA) where: Base-Base interactions energy: -412.572 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.295 local terms energy: -173.982608 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -535.325606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.325606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.325606 (E_RNA) where: Base-Base interactions energy: -378.641 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.489 local terms energy: -156.195528 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -30.781 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -484.743073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.743073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.743073 (E_RNA) where: Base-Base interactions energy: -343.302 where: short stacking energy: -141.117 Base-Backbone interact. energy: -1.047 local terms energy: -140.394489 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -20.124 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: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -384.724436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.724436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.724436 (E_RNA) where: Base-Base interactions energy: -242.187 where: short stacking energy: -98.800 Base-Backbone interact. energy: 0.154 local terms energy: -142.691657 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -14.032 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: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -778.335525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.335525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.335525 (E_RNA) where: Base-Base interactions energy: -554.448 where: short stacking energy: -240.241 Base-Backbone interact. energy: -1.317 local terms energy: -222.570218 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -66.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -743.581047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.581047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.581047 (E_RNA) where: Base-Base interactions energy: -526.061 where: short stacking energy: -219.299 Base-Backbone interact. energy: -0.811 local terms energy: -216.709879 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -767.479358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.479358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.479358 (E_RNA) where: Base-Base interactions energy: -548.749 where: short stacking energy: -239.586 Base-Backbone interact. energy: -0.798 local terms energy: -217.932973 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -68.809 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: 172 Temperature: 1.050000 Total energy: -683.919343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.919343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.919343 (E_RNA) where: Base-Base interactions energy: -474.656 where: short stacking energy: -201.230 Base-Backbone interact. energy: -1.355 local terms energy: -207.908185 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -58.011 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: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -666.020634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.020634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.020634 (E_RNA) where: Base-Base interactions energy: -478.498 where: short stacking energy: -216.263 Base-Backbone interact. energy: -0.395 local terms energy: -187.127307 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -603.195359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.195359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.195359 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -174.464 Base-Backbone interact. energy: 0.517 local terms energy: -176.092237 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -39.138 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: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -587.672420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.672420 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -183.066 Base-Backbone interact. energy: -0.180 local terms energy: -184.765946 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -538.697222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.697222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.697222 (E_RNA) where: Base-Base interactions energy: -373.752 where: short stacking energy: -149.706 Base-Backbone interact. energy: 0.462 local terms energy: -165.407342 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -512.490181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.490181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.490181 (E_RNA) where: Base-Base interactions energy: -343.510 where: short stacking energy: -156.093 Base-Backbone interact. energy: -0.862 local terms energy: -168.118656 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -34.887 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -377.635801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.635801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.635801 (E_RNA) where: Base-Base interactions energy: -235.543 where: short stacking energy: -104.335 Base-Backbone interact. energy: 0.200 local terms energy: -142.293028 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -776.971241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.971241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.971241 (E_RNA) where: Base-Base interactions energy: -542.074 where: short stacking energy: -230.056 Base-Backbone interact. energy: -0.686 local terms energy: -234.210350 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -67.875 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -778.402181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.402181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.402181 (E_RNA) where: Base-Base interactions energy: -556.431 where: short stacking energy: -238.904 Base-Backbone interact. energy: -0.879 local terms energy: -221.092583 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -69.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -746.032403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.032403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.032403 (E_RNA) where: Base-Base interactions energy: -545.352 where: short stacking energy: -231.070 Base-Backbone interact. energy: 2.340 local terms energy: -203.019810 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -62.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -679.196823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.196823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.196823 (E_RNA) where: Base-Base interactions energy: -483.767 where: short stacking energy: -205.934 Base-Backbone interact. energy: -0.207 local terms energy: -195.222910 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -56.829 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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -642.398041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.398041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.398041 (E_RNA) where: Base-Base interactions energy: -452.451 where: short stacking energy: -199.272 Base-Backbone interact. energy: -0.238 local terms energy: -189.708917 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -612.018122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.018122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.018122 (E_RNA) where: Base-Base interactions energy: -442.288 where: short stacking energy: -184.628 Base-Backbone interact. energy: -2.403 local terms energy: -167.327609 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -606.288550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.288550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.288550 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -194.670 Base-Backbone interact. energy: -0.480 local terms energy: -189.598344 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -510.677184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.677184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.677184 (E_RNA) where: Base-Base interactions energy: -364.038 where: short stacking energy: -150.168 Base-Backbone interact. energy: -0.222 local terms energy: -146.417897 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -22.259 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: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -551.869245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.869245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.869245 (E_RNA) where: Base-Base interactions energy: -381.718 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.288 local terms energy: -169.862390 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -367.089701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.089701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.089701 (E_RNA) where: Base-Base interactions energy: -238.012 where: short stacking energy: -101.599 Base-Backbone interact. energy: -0.616 local terms energy: -128.461760 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -794.074356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.074356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.074356 (E_RNA) where: Base-Base interactions energy: -557.058 where: short stacking energy: -244.803 Base-Backbone interact. energy: -0.600 local terms energy: -236.415582 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -69.876 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: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -768.182530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.182530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.182530 (E_RNA) where: Base-Base interactions energy: -549.915 where: short stacking energy: -243.612 Base-Backbone interact. energy: -0.250 local terms energy: -218.017916 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -72.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -747.186381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.186381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.186381 (E_RNA) where: Base-Base interactions energy: -542.239 where: short stacking energy: -220.773 Base-Backbone interact. energy: 0.251 local terms energy: -205.198350 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -60.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -680.488874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.488874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.488874 (E_RNA) where: Base-Base interactions energy: -480.349 where: short stacking energy: -212.643 Base-Backbone interact. energy: -0.421 local terms energy: -199.718171 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -659.621107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.621107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.621107 (E_RNA) where: Base-Base interactions energy: -464.100 where: short stacking energy: -199.860 Base-Backbone interact. energy: -0.311 local terms energy: -195.209809 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -610.078303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.078303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.078303 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -152.772 Base-Backbone interact. energy: -2.619 local terms energy: -174.030946 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -32.891 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: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -581.560462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.560462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.560462 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -181.186 Base-Backbone interact. energy: 3.603 local terms energy: -176.210728 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -468.749038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.749038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.749038 (E_RNA) where: Base-Base interactions energy: -311.760 where: short stacking energy: -120.263 Base-Backbone interact. energy: -2.440 local terms energy: -154.548658 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -518.024232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.024232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.024232 (E_RNA) where: Base-Base interactions energy: -354.168 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.570 local terms energy: -163.286144 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -382.230815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.230815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.230815 (E_RNA) where: Base-Base interactions energy: -255.563 where: short stacking energy: -118.196 Base-Backbone interact. energy: -0.806 local terms energy: -125.861731 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -795.336262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.336262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.336262 (E_RNA) where: Base-Base interactions energy: -560.716 where: short stacking energy: -243.262 Base-Backbone interact. energy: -0.617 local terms energy: -234.002569 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -72.419 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -767.453177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.453177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.453177 (E_RNA) where: Base-Base interactions energy: -549.448 where: short stacking energy: -238.352 Base-Backbone interact. energy: -0.485 local terms energy: -217.519540 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -62.536 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: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -733.493721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.493721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.493721 (E_RNA) where: Base-Base interactions energy: -517.499 where: short stacking energy: -225.990 Base-Backbone interact. energy: 1.038 local terms energy: -217.032886 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -61.312 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -677.558293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.558293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.558293 (E_RNA) where: Base-Base interactions energy: -465.037 where: short stacking energy: -203.585 Base-Backbone interact. energy: -1.269 local terms energy: -211.252091 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -54.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -654.512314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.512314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.512314 (E_RNA) where: Base-Base interactions energy: -455.599 where: short stacking energy: -188.701 Base-Backbone interact. energy: -0.304 local terms energy: -198.609219 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -614.612097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.612097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.612097 (E_RNA) where: Base-Base interactions energy: -424.338 where: short stacking energy: -188.530 Base-Backbone interact. energy: -1.082 local terms energy: -189.191824 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -47.603 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: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -606.730689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.730689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.730689 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -167.957 Base-Backbone interact. energy: -2.129 local terms energy: -184.208441 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -539.810239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.810239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.810239 (E_RNA) where: Base-Base interactions energy: -364.914 where: short stacking energy: -160.035 Base-Backbone interact. energy: -1.079 local terms energy: -173.818094 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -37.860 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: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -450.496072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.496072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.496072 (E_RNA) where: Base-Base interactions energy: -313.127 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.471 local terms energy: -136.898704 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -419.469899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.469899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.469899 (E_RNA) where: Base-Base interactions energy: -262.944 where: short stacking energy: -132.803 Base-Backbone interact. energy: -1.081 local terms energy: -155.444360 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -786.167406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.167406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.167406 (E_RNA) where: Base-Base interactions energy: -554.437 where: short stacking energy: -235.965 Base-Backbone interact. energy: 0.787 local terms energy: -232.517333 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -66.461 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -759.474202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.474202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.474202 (E_RNA) where: Base-Base interactions energy: -540.715 where: short stacking energy: -229.069 Base-Backbone interact. energy: 0.344 local terms energy: -219.103402 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -67.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -716.847653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.847653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.847653 (E_RNA) where: Base-Base interactions energy: -514.091 where: short stacking energy: -217.681 Base-Backbone interact. energy: -0.537 local terms energy: -202.219081 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -657.653059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.653059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.653059 (E_RNA) where: Base-Base interactions energy: -459.873 where: short stacking energy: -201.720 Base-Backbone interact. energy: -0.737 local terms energy: -197.043291 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -54.294 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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -619.490080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.490080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.490080 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -190.296 Base-Backbone interact. energy: 0.878 local terms energy: -188.056630 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -631.009718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.009718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.009718 (E_RNA) where: Base-Base interactions energy: -451.773 where: short stacking energy: -187.956 Base-Backbone interact. energy: 1.081 local terms energy: -180.317702 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -50.862 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: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -616.957649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.957649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.957649 (E_RNA) where: Base-Base interactions energy: -430.819 where: short stacking energy: -184.277 Base-Backbone interact. energy: 0.712 local terms energy: -186.851078 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -535.425356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.425356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.425356 (E_RNA) where: Base-Base interactions energy: -360.132 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.243 local terms energy: -175.050562 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -464.356225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.356225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.356225 (E_RNA) where: Base-Base interactions energy: -327.733 where: short stacking energy: -130.848 Base-Backbone interact. energy: -1.134 local terms energy: -135.489612 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -401.649972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.649972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.649972 (E_RNA) where: Base-Base interactions energy: -274.455 where: short stacking energy: -129.897 Base-Backbone interact. energy: 0.425 local terms energy: -127.619804 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -15.744 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: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -781.198746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.198746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.198746 (E_RNA) where: Base-Base interactions energy: -549.623 where: short stacking energy: -231.361 Base-Backbone interact. energy: 0.364 local terms energy: -231.940091 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -66.952 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -772.024269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.024269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.024269 (E_RNA) where: Base-Base interactions energy: -547.163 where: short stacking energy: -220.822 Base-Backbone interact. energy: -0.003 local terms energy: -224.857982 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -63.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -714.092141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.092141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.092141 (E_RNA) where: Base-Base interactions energy: -501.302 where: short stacking energy: -208.210 Base-Backbone interact. energy: -0.716 local terms energy: -212.073560 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -631.468484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.468484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.468484 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -205.774 Base-Backbone interact. energy: 0.862 local terms energy: -201.525833 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -58.605 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: 177 Temperature: 1.100000 Total energy: -654.189844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.189844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.189844 (E_RNA) where: Base-Base interactions energy: -463.944 where: short stacking energy: -193.113 Base-Backbone interact. energy: 0.121 local terms energy: -190.367110 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -52.185 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: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -625.216382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.216382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.216382 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -164.460 Base-Backbone interact. energy: -2.078 local terms energy: -186.207283 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -44.933 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -631.020161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.020161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.020161 (E_RNA) where: Base-Base interactions energy: -447.406 where: short stacking energy: -187.975 Base-Backbone interact. energy: -0.926 local terms energy: -182.688208 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -510.511584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.511584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.511584 (E_RNA) where: Base-Base interactions energy: -344.387 where: short stacking energy: -147.795 Base-Backbone interact. energy: -1.274 local terms energy: -164.850519 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -483.743424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.743424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.743424 (E_RNA) where: Base-Base interactions energy: -334.217 where: short stacking energy: -143.251 Base-Backbone interact. energy: -1.460 local terms energy: -148.066056 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -31.045 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: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -397.772554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.772554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.772554 (E_RNA) where: Base-Base interactions energy: -248.529 where: short stacking energy: -110.717 Base-Backbone interact. energy: -0.753 local terms energy: -148.490546 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -785.818682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.818682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.818682 (E_RNA) where: Base-Base interactions energy: -552.076 where: short stacking energy: -246.744 Base-Backbone interact. energy: -0.015 local terms energy: -233.727641 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -68.920 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -752.325782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.325782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.325782 (E_RNA) where: Base-Base interactions energy: -542.207 where: short stacking energy: -226.353 Base-Backbone interact. energy: -0.327 local terms energy: -209.791890 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -66.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -730.947360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.947360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.947360 (E_RNA) where: Base-Base interactions energy: -511.252 where: short stacking energy: -210.324 Base-Backbone interact. energy: -1.208 local terms energy: -218.488206 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -647.989139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.989139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.989139 (E_RNA) where: Base-Base interactions energy: -461.471 where: short stacking energy: -190.190 Base-Backbone interact. energy: -0.825 local terms energy: -185.693035 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -665.790784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.790784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.790784 (E_RNA) where: Base-Base interactions energy: -469.467 where: short stacking energy: -196.687 Base-Backbone interact. energy: -0.592 local terms energy: -195.731721 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -54.318 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: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -629.570789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.570789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.570789 (E_RNA) where: Base-Base interactions energy: -445.011 where: short stacking energy: -186.968 Base-Backbone interact. energy: -1.150 local terms energy: -183.410388 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -41.520 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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -549.524887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.524887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.524887 (E_RNA) where: Base-Base interactions energy: -374.719 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.079 local terms energy: -174.727211 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -571.181365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181365 (E_RNA) where: Base-Base interactions energy: -399.180 where: short stacking energy: -188.107 Base-Backbone interact. energy: -0.090 local terms energy: -171.911356 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -460.357039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.357039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.357039 (E_RNA) where: Base-Base interactions energy: -308.638 where: short stacking energy: -129.091 Base-Backbone interact. energy: -0.451 local terms energy: -151.267987 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -18.603 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: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -456.373867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.373867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.373867 (E_RNA) where: Base-Base interactions energy: -312.351 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.719 local terms energy: -143.304034 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -24.275 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: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -789.774769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.774769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.774769 (E_RNA) where: Base-Base interactions energy: -552.760 where: short stacking energy: -240.616 Base-Backbone interact. energy: -0.011 local terms energy: -237.004189 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -69.846 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -772.694670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.694670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.694670 (E_RNA) where: Base-Base interactions energy: -544.108 where: short stacking energy: -220.159 Base-Backbone interact. energy: -1.101 local terms energy: -227.485818 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -63.906 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: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -726.710435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.710435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.710435 (E_RNA) where: Base-Base interactions energy: -516.330 where: short stacking energy: -214.202 Base-Backbone interact. energy: -1.202 local terms energy: -209.178072 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -56.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -677.682311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.682311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.682311 (E_RNA) where: Base-Base interactions energy: -471.164 where: short stacking energy: -209.308 Base-Backbone interact. energy: 2.469 local terms energy: -208.987590 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -57.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -652.762640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.762640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.762640 (E_RNA) where: Base-Base interactions energy: -456.946 where: short stacking energy: -195.461 Base-Backbone interact. energy: -0.029 local terms energy: -195.787192 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -49.282 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: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -625.685303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.685303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.685303 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -181.320 Base-Backbone interact. energy: -3.239 local terms energy: -185.813085 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -45.880 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: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -535.354340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.354340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.354340 (E_RNA) where: Base-Base interactions energy: -377.075 where: short stacking energy: -146.584 Base-Backbone interact. energy: -0.555 local terms energy: -157.724148 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -32.347 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: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -574.521297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.521297 (E_RNA) where: Base-Base interactions energy: -384.367 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.426 local terms energy: -189.728234 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -508.074792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.074792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.074792 (E_RNA) where: Base-Base interactions energy: -344.961 where: short stacking energy: -161.829 Base-Backbone interact. energy: -1.368 local terms energy: -161.745244 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -444.537727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.537727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.537727 (E_RNA) where: Base-Base interactions energy: -300.685 where: short stacking energy: -138.671 Base-Backbone interact. energy: -0.607 local terms energy: -143.244957 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -33.579 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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -795.360482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.360482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.360482 (E_RNA) where: Base-Base interactions energy: -555.030 where: short stacking energy: -229.326 Base-Backbone interact. energy: -1.586 local terms energy: -238.744483 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -766.664930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.664930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.664930 (E_RNA) where: Base-Base interactions energy: -535.968 where: short stacking energy: -229.943 Base-Backbone interact. energy: -0.373 local terms energy: -230.323591 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -65.591 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: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -722.786059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.786059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.786059 (E_RNA) where: Base-Base interactions energy: -515.253 where: short stacking energy: -219.259 Base-Backbone interact. energy: 1.525 local terms energy: -209.058768 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -672.931094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.931094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.931094 (E_RNA) where: Base-Base interactions energy: -470.000 where: short stacking energy: -202.650 Base-Backbone interact. energy: -1.682 local terms energy: -201.248613 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -618.319455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.319455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.319455 (E_RNA) where: Base-Base interactions energy: -435.829 where: short stacking energy: -194.081 Base-Backbone interact. energy: -0.106 local terms energy: -182.384527 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -629.004346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.004346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.004346 (E_RNA) where: Base-Base interactions energy: -443.969 where: short stacking energy: -181.272 Base-Backbone interact. energy: -1.226 local terms energy: -183.809423 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -591.616403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.616403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616403 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -182.768 Base-Backbone interact. energy: -0.258 local terms energy: -179.252204 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.402 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: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -527.597268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.597268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.597268 (E_RNA) where: Base-Base interactions energy: -363.224 where: short stacking energy: -154.026 Base-Backbone interact. energy: 1.852 local terms energy: -166.225023 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -485.731764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.731764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.731764 (E_RNA) where: Base-Base interactions energy: -336.116 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.528 local terms energy: -149.087897 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -472.912761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.912761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.912761 (E_RNA) where: Base-Base interactions energy: -316.777 where: short stacking energy: -139.718 Base-Backbone interact. energy: -0.095 local terms energy: -156.040835 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -32.894 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: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -788.149317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.149317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.149317 (E_RNA) where: Base-Base interactions energy: -557.448 where: short stacking energy: -232.192 Base-Backbone interact. energy: -0.186 local terms energy: -230.515233 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -774.344642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.344642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.344642 (E_RNA) where: Base-Base interactions energy: -551.284 where: short stacking energy: -238.271 Base-Backbone interact. energy: -0.937 local terms energy: -222.123153 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -70.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -705.421660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.421660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.421660 (E_RNA) where: Base-Base interactions energy: -508.805 where: short stacking energy: -214.203 Base-Backbone interact. energy: -0.901 local terms energy: -195.715363 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -55.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -668.826964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.826964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.826964 (E_RNA) where: Base-Base interactions energy: -477.331 where: short stacking energy: -202.889 Base-Backbone interact. energy: -1.237 local terms energy: -190.258828 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -609.235740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.235740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.235740 (E_RNA) where: Base-Base interactions energy: -423.653 where: short stacking energy: -185.166 Base-Backbone interact. energy: -0.971 local terms energy: -184.611734 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -623.306164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.306164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.306164 (E_RNA) where: Base-Base interactions energy: -448.014 where: short stacking energy: -197.734 Base-Backbone interact. energy: -2.614 local terms energy: -172.677421 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -628.460742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.460742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.460742 (E_RNA) where: Base-Base interactions energy: -443.271 where: short stacking energy: -180.069 Base-Backbone interact. energy: -1.423 local terms energy: -183.766584 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -511.202003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.202003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.202003 (E_RNA) where: Base-Base interactions energy: -340.183 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.450 local terms energy: -170.569431 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -475.082032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.082032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.082032 (E_RNA) where: Base-Base interactions energy: -332.254 where: short stacking energy: -137.173 Base-Backbone interact. energy: 9.320 local terms energy: -152.147748 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -28.388 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: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -482.608644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.608644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.608644 (E_RNA) where: Base-Base interactions energy: -332.215 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.655 local terms energy: -149.738284 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -782.980313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.980313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.980313 (E_RNA) where: Base-Base interactions energy: -567.346 where: short stacking energy: -232.306 Base-Backbone interact. energy: -0.485 local terms energy: -215.149763 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -64.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -788.572537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.572537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.572537 (E_RNA) where: Base-Base interactions energy: -558.946 where: short stacking energy: -235.037 Base-Backbone interact. energy: -0.668 local terms energy: -228.958578 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -68.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -706.249280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.249280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.249280 (E_RNA) where: Base-Base interactions energy: -508.289 where: short stacking energy: -203.954 Base-Backbone interact. energy: 0.761 local terms energy: -198.721763 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -658.186909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.186909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.186909 (E_RNA) where: Base-Base interactions energy: -469.786 where: short stacking energy: -176.683 Base-Backbone interact. energy: 0.359 local terms energy: -188.760524 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -603.401246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.401246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.401246 (E_RNA) where: Base-Base interactions energy: -410.679 where: short stacking energy: -190.577 Base-Backbone interact. energy: 1.201 local terms energy: -193.923049 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -51.584 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: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -569.719076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.719076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.719076 (E_RNA) where: Base-Base interactions energy: -395.665 where: short stacking energy: -170.304 Base-Backbone interact. energy: -0.954 local terms energy: -173.099997 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -617.129748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.129748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.129748 (E_RNA) where: Base-Base interactions energy: -436.861 where: short stacking energy: -171.114 Base-Backbone interact. energy: 0.565 local terms energy: -180.833537 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -44.223 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: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -550.378647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.378647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.378647 (E_RNA) where: Base-Base interactions energy: -376.767 where: short stacking energy: -181.750 Base-Backbone interact. energy: -1.185 local terms energy: -172.426953 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -43.062 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: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -477.143401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.143401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.143401 (E_RNA) where: Base-Base interactions energy: -325.665 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.615 local terms energy: -150.862571 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -12.871 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -483.452341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.452341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.452341 (E_RNA) where: Base-Base interactions energy: -320.679 where: short stacking energy: -137.877 Base-Backbone interact. energy: -0.063 local terms energy: -162.710602 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -23.115 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: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -788.395892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.395892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.395892 (E_RNA) where: Base-Base interactions energy: -568.004 where: short stacking energy: -237.574 Base-Backbone interact. energy: -1.267 local terms energy: -219.124333 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -62.461 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -771.856818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.856818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.856818 (E_RNA) where: Base-Base interactions energy: -546.378 where: short stacking energy: -241.769 Base-Backbone interact. energy: -0.398 local terms energy: -225.081214 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -67.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -710.185148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.185148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.185148 (E_RNA) where: Base-Base interactions energy: -496.666 where: short stacking energy: -206.672 Base-Backbone interact. energy: -1.012 local terms energy: -212.506270 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -54.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -638.486854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.486854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.486854 (E_RNA) where: Base-Base interactions energy: -449.702 where: short stacking energy: -199.044 Base-Backbone interact. energy: -1.362 local terms energy: -187.423780 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -54.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -635.619850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.619850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.619850 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -176.315 Base-Backbone interact. energy: -0.293 local terms energy: -194.216406 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -52.292 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -646.215882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.215882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.215882 (E_RNA) where: Base-Base interactions energy: -460.910 where: short stacking energy: -188.454 Base-Backbone interact. energy: -0.750 local terms energy: -184.555807 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -47.562 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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -583.154833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.154833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.154833 (E_RNA) where: Base-Base interactions energy: -397.455 where: short stacking energy: -182.740 Base-Backbone interact. energy: -1.445 local terms energy: -184.254346 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -515.214760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.214760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.214760 (E_RNA) where: Base-Base interactions energy: -342.476 where: short stacking energy: -154.312 Base-Backbone interact. energy: 0.419 local terms energy: -173.157803 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -28.070 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: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -540.365903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.365903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.365903 (E_RNA) where: Base-Base interactions energy: -371.062 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.795 local terms energy: -168.508299 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -472.573430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.573430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.573430 (E_RNA) where: Base-Base interactions energy: -325.827 where: short stacking energy: -130.725 Base-Backbone interact. energy: -2.293 local terms energy: -144.454280 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -784.251149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.251149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.251149 (E_RNA) where: Base-Base interactions energy: -560.668 where: short stacking energy: -237.091 Base-Backbone interact. energy: -0.836 local terms energy: -222.747791 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -70.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -766.075104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.075104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.075104 (E_RNA) where: Base-Base interactions energy: -543.613 where: short stacking energy: -221.900 Base-Backbone interact. energy: -0.670 local terms energy: -221.791922 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -711.713761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.713761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.713761 (E_RNA) where: Base-Base interactions energy: -512.671 where: short stacking energy: -209.086 Base-Backbone interact. energy: -0.808 local terms energy: -198.234529 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -47.599 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -657.115746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.115746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.115746 (E_RNA) where: Base-Base interactions energy: -445.391 where: short stacking energy: -200.516 Base-Backbone interact. energy: -1.842 local terms energy: -209.881976 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -55.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -666.629599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.629599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.629599 (E_RNA) where: Base-Base interactions energy: -466.414 where: short stacking energy: -195.966 Base-Backbone interact. energy: 0.298 local terms energy: -200.513403 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -613.415963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.415963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.415963 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -191.856 Base-Backbone interact. energy: -0.166 local terms energy: -168.908432 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -581.361122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.361122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.361122 (E_RNA) where: Base-Base interactions energy: -407.408 where: short stacking energy: -194.955 Base-Backbone interact. energy: -0.335 local terms energy: -173.618344 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -49.565 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: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -544.605904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.605904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605904 (E_RNA) where: Base-Base interactions energy: -376.758 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.562 local terms energy: -167.286004 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -525.850058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.850058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.850058 (E_RNA) where: Base-Base interactions energy: -359.986 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.387 local terms energy: -165.477920 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -39.505 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: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -459.971361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.971361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.971361 (E_RNA) where: Base-Base interactions energy: -338.385 where: short stacking energy: -145.718 Base-Backbone interact. energy: -0.809 local terms energy: -120.776833 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -789.522673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.522673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.522673 (E_RNA) where: Base-Base interactions energy: -563.572 where: short stacking energy: -237.802 Base-Backbone interact. energy: -0.007 local terms energy: -225.943794 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -70.462 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -760.130085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.130085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.130085 (E_RNA) where: Base-Base interactions energy: -539.109 where: short stacking energy: -231.539 Base-Backbone interact. energy: -0.017 local terms energy: -221.004744 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -734.084762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.084762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.084762 (E_RNA) where: Base-Base interactions energy: -527.550 where: short stacking energy: -220.868 Base-Backbone interact. energy: -0.299 local terms energy: -206.235767 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -50.793 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: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -660.411294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.411294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.411294 (E_RNA) where: Base-Base interactions energy: -461.387 where: short stacking energy: -190.119 Base-Backbone interact. energy: 0.055 local terms energy: -199.079545 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -48.974 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: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -637.466688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.466688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.466688 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -199.894 Base-Backbone interact. energy: -0.532 local terms energy: -189.569617 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -580.910468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.910468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.910468 (E_RNA) where: Base-Base interactions energy: -410.010 where: short stacking energy: -179.523 Base-Backbone interact. energy: -0.441 local terms energy: -170.460073 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -603.836976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.836976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836976 (E_RNA) where: Base-Base interactions energy: -453.375 where: short stacking energy: -190.319 Base-Backbone interact. energy: 5.079 local terms energy: -155.541241 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -515.351826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.351826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.351826 (E_RNA) where: Base-Base interactions energy: -366.320 where: short stacking energy: -149.766 Base-Backbone interact. energy: -0.581 local terms energy: -148.450403 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -534.186714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.186714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.186714 (E_RNA) where: Base-Base interactions energy: -362.395 where: short stacking energy: -162.950 Base-Backbone interact. energy: 4.713 local terms energy: -176.504320 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -454.555941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.555941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.555941 (E_RNA) where: Base-Base interactions energy: -307.809 where: short stacking energy: -124.249 Base-Backbone interact. energy: -0.356 local terms energy: -146.391020 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -777.746236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.746236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.746236 (E_RNA) where: Base-Base interactions energy: -548.204 where: short stacking energy: -238.897 Base-Backbone interact. energy: -0.298 local terms energy: -229.244700 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -65.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -766.980890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.980890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.980890 (E_RNA) where: Base-Base interactions energy: -551.320 where: short stacking energy: -235.418 Base-Backbone interact. energy: -0.720 local terms energy: -214.940813 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -64.093 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: 186 Temperature: 1.000000 Total energy: -690.526981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.526981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.526981 (E_RNA) where: Base-Base interactions energy: -485.348 where: short stacking energy: -200.371 Base-Backbone interact. energy: 0.587 local terms energy: -205.765301 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -698.194805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.194805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.194805 (E_RNA) where: Base-Base interactions energy: -492.773 where: short stacking energy: -211.113 Base-Backbone interact. energy: -0.779 local terms energy: -204.642560 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -55.712 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: 186 Temperature: 1.100000 Total energy: -633.665544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.665544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.665544 (E_RNA) where: Base-Base interactions energy: -440.013 where: short stacking energy: -194.777 Base-Backbone interact. energy: -1.319 local terms energy: -192.333687 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -49.026 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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -647.405387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.405387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.405387 (E_RNA) where: Base-Base interactions energy: -467.011 where: short stacking energy: -192.099 Base-Backbone interact. energy: -0.875 local terms energy: -179.519240 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -43.034 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: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -595.799837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.799837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.799837 (E_RNA) where: Base-Base interactions energy: -424.821 where: short stacking energy: -172.675 Base-Backbone interact. energy: 0.957 local terms energy: -171.936282 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -42.387 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: 186 Temperature: 1.250000 Total energy: -544.705200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.705200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.705200 (E_RNA) where: Base-Base interactions energy: -356.896 where: short stacking energy: -167.784 Base-Backbone interact. energy: -1.053 local terms energy: -186.756420 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -44.135 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: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -513.261821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.261821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.261821 (E_RNA) where: Base-Base interactions energy: -350.460 where: short stacking energy: -160.522 Base-Backbone interact. energy: 1.849 local terms energy: -164.651129 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -36.362 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: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -457.512579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.512579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.512579 (E_RNA) where: Base-Base interactions energy: -303.343 where: short stacking energy: -135.595 Base-Backbone interact. energy: -1.108 local terms energy: -153.061636 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -783.101649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.101649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.101649 (E_RNA) where: Base-Base interactions energy: -538.354 where: short stacking energy: -237.001 Base-Backbone interact. energy: 1.141 local terms energy: -245.888599 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -67.719 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -768.648991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.648991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.648991 (E_RNA) where: Base-Base interactions energy: -540.548 where: short stacking energy: -230.550 Base-Backbone interact. energy: -0.571 local terms energy: -227.529805 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -67.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -695.884988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.884988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.884988 (E_RNA) where: Base-Base interactions energy: -506.087 where: short stacking energy: -211.378 Base-Backbone interact. energy: -2.586 local terms energy: -187.212340 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -664.348870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.348870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.348870 (E_RNA) where: Base-Base interactions energy: -445.300 where: short stacking energy: -215.729 Base-Backbone interact. energy: -0.979 local terms energy: -218.069486 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -59.226 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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -676.362691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.362691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.362691 (E_RNA) where: Base-Base interactions energy: -478.104 where: short stacking energy: -197.016 Base-Backbone interact. energy: -1.567 local terms energy: -196.691530 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -45.727 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -637.900242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.900242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.900242 (E_RNA) where: Base-Base interactions energy: -446.373 where: short stacking energy: -185.109 Base-Backbone interact. energy: -1.916 local terms energy: -189.611329 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -619.822641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.822641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.822641 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -174.022 Base-Backbone interact. energy: -0.398 local terms energy: -198.642356 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -516.658945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.658945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.658945 (E_RNA) where: Base-Base interactions energy: -358.092 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.105 local terms energy: -158.462188 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -40.591 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: 187 Temperature: 1.300000 Total energy: -507.678504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.678504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.678504 (E_RNA) where: Base-Base interactions energy: -354.080 where: short stacking energy: -161.356 Base-Backbone interact. energy: -1.485 local terms energy: -152.113569 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -466.442756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.442756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.442756 (E_RNA) where: Base-Base interactions energy: -314.845 where: short stacking energy: -133.527 Base-Backbone interact. energy: -0.882 local terms energy: -150.716604 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -799.764890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.764890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.764890 (E_RNA) where: Base-Base interactions energy: -573.001 where: short stacking energy: -239.912 Base-Backbone interact. energy: -0.002 local terms energy: -226.762373 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -65.793 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: 188 Temperature: 0.950000 Total energy: -762.978257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.978257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.978257 (E_RNA) where: Base-Base interactions energy: -543.725 where: short stacking energy: -223.694 Base-Backbone interact. energy: -0.822 local terms energy: -218.431234 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -64.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -668.329756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.329756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.329756 (E_RNA) where: Base-Base interactions energy: -456.503 where: short stacking energy: -201.401 Base-Backbone interact. energy: -0.551 local terms energy: -211.275743 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -54.436 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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -660.847084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.847084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.847084 (E_RNA) where: Base-Base interactions energy: -459.620 where: short stacking energy: -183.774 Base-Backbone interact. energy: 2.294 local terms energy: -203.521690 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -53.232 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -697.623914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.623914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.623914 (E_RNA) where: Base-Base interactions energy: -509.306 where: short stacking energy: -216.892 Base-Backbone interact. energy: -0.584 local terms energy: -187.733462 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -59.718 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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -642.104976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.104976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.104976 (E_RNA) where: Base-Base interactions energy: -455.586 where: short stacking energy: -199.741 Base-Backbone interact. energy: 2.526 local terms energy: -189.044390 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -52.057 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: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -614.765518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.765518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.765518 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -179.529 Base-Backbone interact. energy: 1.269 local terms energy: -189.755137 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.077 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: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -538.634797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.634797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.634797 (E_RNA) where: Base-Base interactions energy: -379.456 where: short stacking energy: -173.635 Base-Backbone interact. energy: 0.488 local terms energy: -159.667658 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -463.904343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.904343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.904343 (E_RNA) where: Base-Base interactions energy: -314.246 where: short stacking energy: -142.563 Base-Backbone interact. energy: 1.918 local terms energy: -151.577043 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -476.342159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.342159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.342159 (E_RNA) where: Base-Base interactions energy: -323.132 where: short stacking energy: -141.035 Base-Backbone interact. energy: -0.252 local terms energy: -152.959095 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -788.859037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.859037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.859037 (E_RNA) where: Base-Base interactions energy: -559.815 where: short stacking energy: -243.045 Base-Backbone interact. energy: -0.829 local terms energy: -228.214539 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -69.202 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: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -777.943798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.943798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.943798 (E_RNA) where: Base-Base interactions energy: -559.649 where: short stacking energy: -235.191 Base-Backbone interact. energy: -0.166 local terms energy: -218.128960 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -65.611 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -675.656958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.656958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.656958 (E_RNA) where: Base-Base interactions energy: -464.720 where: short stacking energy: -228.926 Base-Backbone interact. energy: -0.567 local terms energy: -210.370486 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -695.451677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.451677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.451677 (E_RNA) where: Base-Base interactions energy: -498.549 where: short stacking energy: -201.468 Base-Backbone interact. energy: -1.836 local terms energy: -195.067324 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -655.832376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.832376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.832376 (E_RNA) where: Base-Base interactions energy: -458.592 where: short stacking energy: -185.300 Base-Backbone interact. energy: -1.514 local terms energy: -195.726768 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -46.443 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: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -640.718954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.718954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.718954 (E_RNA) where: Base-Base interactions energy: -455.925 where: short stacking energy: -186.148 Base-Backbone interact. energy: -0.862 local terms energy: -183.931540 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -41.989 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -588.434106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.434106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.434106 (E_RNA) where: Base-Base interactions energy: -416.469 where: short stacking energy: -179.583 Base-Backbone interact. energy: 0.093 local terms energy: -172.058989 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -541.197722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.197722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.197722 (E_RNA) where: Base-Base interactions energy: -380.437 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.496 local terms energy: -160.264318 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -34.537 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: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -472.348806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.348806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.348806 (E_RNA) where: Base-Base interactions energy: -343.388 where: short stacking energy: -144.609 Base-Backbone interact. energy: 1.250 local terms energy: -130.210899 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -23.282 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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -470.407420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.407420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.407420 (E_RNA) where: Base-Base interactions energy: -315.956 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.938 local terms energy: -153.513884 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -21.610 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: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -801.984036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.984036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.984036 (E_RNA) where: Base-Base interactions energy: -568.738 where: short stacking energy: -241.718 Base-Backbone interact. energy: -0.558 local terms energy: -232.687943 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -67.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -758.920093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.920093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.920093 (E_RNA) where: Base-Base interactions energy: -554.831 where: short stacking energy: -222.897 Base-Backbone interact. energy: -0.046 local terms energy: -204.043171 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -59.583 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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -718.474283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.474283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.474283 (E_RNA) where: Base-Base interactions energy: -512.143 where: short stacking energy: -219.761 Base-Backbone interact. energy: 1.034 local terms energy: -207.365525 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -57.563 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: 190 Temperature: 1.050000 Total energy: -650.489563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.489563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.489563 (E_RNA) where: Base-Base interactions energy: -462.514 where: short stacking energy: -213.405 Base-Backbone interact. energy: -0.320 local terms energy: -187.655495 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -632.432569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.432569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.432569 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -182.393 Base-Backbone interact. energy: -0.287 local terms energy: -195.217838 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -54.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -650.635577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.635577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.635577 (E_RNA) where: Base-Base interactions energy: -466.097 where: short stacking energy: -182.915 Base-Backbone interact. energy: -0.914 local terms energy: -183.624247 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.335 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: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -526.110448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.110448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.110448 (E_RNA) where: Base-Base interactions energy: -362.852 where: short stacking energy: -151.937 Base-Backbone interact. energy: -1.294 local terms energy: -161.964488 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -33.070 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: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -564.147183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.147183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.147183 (E_RNA) where: Base-Base interactions energy: -379.260 where: short stacking energy: -148.590 Base-Backbone interact. energy: -0.340 local terms energy: -184.546915 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -474.307991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.307991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.307991 (E_RNA) where: Base-Base interactions energy: -328.218 where: short stacking energy: -147.797 Base-Backbone interact. energy: -1.524 local terms energy: -144.566458 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -25.463 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: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -467.776344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.776344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.776344 (E_RNA) where: Base-Base interactions energy: -317.533 where: short stacking energy: -125.577 Base-Backbone interact. energy: -0.211 local terms energy: -150.031648 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -785.216774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.216774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.216774 (E_RNA) where: Base-Base interactions energy: -552.685 where: short stacking energy: -237.861 Base-Backbone interact. energy: -0.077 local terms energy: -232.454031 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -70.241 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: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -743.751423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.751423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.751423 (E_RNA) where: Base-Base interactions energy: -533.892 where: short stacking energy: -224.104 Base-Backbone interact. energy: -1.651 local terms energy: -208.209239 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -738.837379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.837379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.837379 (E_RNA) where: Base-Base interactions energy: -534.613 where: short stacking energy: -214.480 Base-Backbone interact. energy: -0.751 local terms energy: -203.472683 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -58.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -650.918954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.918954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.918954 (E_RNA) where: Base-Base interactions energy: -467.959 where: short stacking energy: -190.641 Base-Backbone interact. energy: 2.128 local terms energy: -185.087316 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -630.615279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.615279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.615279 (E_RNA) where: Base-Base interactions energy: -416.960 where: short stacking energy: -192.912 Base-Backbone interact. energy: -0.665 local terms energy: -212.990320 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -57.254 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: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -645.209181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.209181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.209181 (E_RNA) where: Base-Base interactions energy: -457.024 where: short stacking energy: -182.666 Base-Backbone interact. energy: -0.074 local terms energy: -188.111007 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -520.603726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.603726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.603726 (E_RNA) where: Base-Base interactions energy: -352.959 where: short stacking energy: -151.287 Base-Backbone interact. energy: -1.389 local terms energy: -166.256172 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -571.493125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.493125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.493125 (E_RNA) where: Base-Base interactions energy: -397.795 where: short stacking energy: -158.526 Base-Backbone interact. energy: 0.288 local terms energy: -173.985411 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -35.638 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: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -483.548936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.548936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.548936 (E_RNA) where: Base-Base interactions energy: -328.264 where: short stacking energy: -152.840 Base-Backbone interact. energy: -0.402 local terms energy: -154.883431 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -14.015 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -503.792322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.792322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.792322 (E_RNA) where: Base-Base interactions energy: -362.083 where: short stacking energy: -138.800 Base-Backbone interact. energy: 1.145 local terms energy: -142.853914 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -25.827 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -791.545858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.545858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.545858 (E_RNA) where: Base-Base interactions energy: -558.656 where: short stacking energy: -240.681 Base-Backbone interact. energy: -0.295 local terms energy: -232.594125 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -65.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -737.663951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.663951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.663951 (E_RNA) where: Base-Base interactions energy: -518.245 where: short stacking energy: -215.190 Base-Backbone interact. energy: -0.478 local terms energy: -218.940781 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -59.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -750.706850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.706850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.706850 (E_RNA) where: Base-Base interactions energy: -540.563 where: short stacking energy: -227.313 Base-Backbone interact. energy: -0.733 local terms energy: -209.410987 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -662.461323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.461323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.461323 (E_RNA) where: Base-Base interactions energy: -460.369 where: short stacking energy: -206.282 Base-Backbone interact. energy: -0.279 local terms energy: -201.812783 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -681.814560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.814560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.814560 (E_RNA) where: Base-Base interactions energy: -488.657 where: short stacking energy: -201.969 Base-Backbone interact. energy: -0.876 local terms energy: -192.282000 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -606.971845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.971845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971845 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -178.283 Base-Backbone interact. energy: 0.099 local terms energy: -190.907415 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -585.205633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.205633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.205633 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -154.186 Base-Backbone interact. energy: -1.535 local terms energy: -181.155604 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -44.581 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: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -467.931478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.931478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.931478 (E_RNA) where: Base-Base interactions energy: -325.774 where: short stacking energy: -160.733 Base-Backbone interact. energy: 0.062 local terms energy: -142.219322 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -509.227068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.227068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.227068 (E_RNA) where: Base-Base interactions energy: -340.262 where: short stacking energy: -149.583 Base-Backbone interact. energy: -2.058 local terms energy: -166.906511 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -37.894 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: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -461.763643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.763643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.763643 (E_RNA) where: Base-Base interactions energy: -314.760 where: short stacking energy: -136.788 Base-Backbone interact. energy: -2.433 local terms energy: -144.570940 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -793.887413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.887413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.887413 (E_RNA) where: Base-Base interactions energy: -562.971 where: short stacking energy: -242.296 Base-Backbone interact. energy: -0.104 local terms energy: -230.812821 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -69.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -760.250221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.250221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.250221 (E_RNA) where: Base-Base interactions energy: -546.395 where: short stacking energy: -236.059 Base-Backbone interact. energy: 0.364 local terms energy: -214.218523 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -64.784 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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -710.946657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.946657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.946657 (E_RNA) where: Base-Base interactions energy: -505.416 where: short stacking energy: -208.807 Base-Backbone interact. energy: 0.171 local terms energy: -205.701934 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -54.067 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: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -688.476343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.476343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.476343 (E_RNA) where: Base-Base interactions energy: -494.501 where: short stacking energy: -185.447 Base-Backbone interact. energy: 0.552 local terms energy: -194.527108 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -652.728512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.728512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.728512 (E_RNA) where: Base-Base interactions energy: -452.401 where: short stacking energy: -211.632 Base-Backbone interact. energy: -0.878 local terms energy: -199.449505 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -59.288 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: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -611.455459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.455459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.455459 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -174.794 Base-Backbone interact. energy: 0.388 local terms energy: -174.710418 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -572.455729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.455729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.455729 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -172.303 Base-Backbone interact. energy: 0.334 local terms energy: -177.801885 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -516.089414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.089414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.089414 (E_RNA) where: Base-Base interactions energy: -349.972 where: short stacking energy: -153.469 Base-Backbone interact. energy: -1.358 local terms energy: -164.759677 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -39.912 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -468.289371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.289371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.289371 (E_RNA) where: Base-Base interactions energy: -307.927 where: short stacking energy: -147.618 Base-Backbone interact. energy: -0.690 local terms energy: -159.672908 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -13.676 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: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -495.678532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.678532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.678532 (E_RNA) where: Base-Base interactions energy: -341.354 where: short stacking energy: -127.944 Base-Backbone interact. energy: 1.256 local terms energy: -155.580471 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -781.248061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.248061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.248061 (E_RNA) where: Base-Base interactions energy: -558.469 where: short stacking energy: -241.208 Base-Backbone interact. energy: -1.231 local terms energy: -221.548124 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -68.902 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -765.884700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.884700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.884700 (E_RNA) where: Base-Base interactions energy: -543.002 where: short stacking energy: -223.428 Base-Backbone interact. energy: -0.208 local terms energy: -222.674667 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -67.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -714.063102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.063102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.063102 (E_RNA) where: Base-Base interactions energy: -514.675 where: short stacking energy: -195.503 Base-Backbone interact. energy: 0.205 local terms energy: -199.593629 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -710.407365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.407365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.407365 (E_RNA) where: Base-Base interactions energy: -501.930 where: short stacking energy: -199.642 Base-Backbone interact. energy: -1.463 local terms energy: -207.014141 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -51.841 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -648.590979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.590979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.590979 (E_RNA) where: Base-Base interactions energy: -454.512 where: short stacking energy: -193.582 Base-Backbone interact. energy: -0.456 local terms energy: -193.623107 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -61.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -601.925541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.925541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.925541 (E_RNA) where: Base-Base interactions energy: -420.270 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.538 local terms energy: -181.117565 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -577.926559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.926559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.926559 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -178.956 Base-Backbone interact. energy: 0.631 local terms energy: -164.751258 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -536.964092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.964092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.964092 (E_RNA) where: Base-Base interactions energy: -360.503 where: short stacking energy: -163.297 Base-Backbone interact. energy: 0.215 local terms energy: -176.675932 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -35.099 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: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -475.571299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.571299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.571299 (E_RNA) where: Base-Base interactions energy: -326.103 where: short stacking energy: -142.701 Base-Backbone interact. energy: -2.229 local terms energy: -147.239157 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -434.462760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.462760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.462760 (E_RNA) where: Base-Base interactions energy: -293.111 where: short stacking energy: -136.103 Base-Backbone interact. energy: -0.612 local terms energy: -140.739060 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -791.019417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.019417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.019417 (E_RNA) where: Base-Base interactions energy: -563.744 where: short stacking energy: -235.428 Base-Backbone interact. energy: 1.827 local terms energy: -229.102138 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -64.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -764.569244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.569244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.569244 (E_RNA) where: Base-Base interactions energy: -551.468 where: short stacking energy: -243.953 Base-Backbone interact. energy: -0.142 local terms energy: -212.958913 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -62.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -708.678992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.678992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.678992 (E_RNA) where: Base-Base interactions energy: -510.963 where: short stacking energy: -212.540 Base-Backbone interact. energy: 0.655 local terms energy: -198.370524 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -52.731 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: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -695.088097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.088097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.088097 (E_RNA) where: Base-Base interactions energy: -501.954 where: short stacking energy: -210.064 Base-Backbone interact. energy: -0.608 local terms energy: -192.525946 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -56.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -636.010330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.010330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.010330 (E_RNA) where: Base-Base interactions energy: -434.162 where: short stacking energy: -189.732 Base-Backbone interact. energy: -1.568 local terms energy: -200.280124 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -596.024899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.024899 (E_RNA) where: Base-Base interactions energy: -413.036 where: short stacking energy: -176.664 Base-Backbone interact. energy: -0.097 local terms energy: -182.891456 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -36.294 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -537.693598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.693598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.693598 (E_RNA) where: Base-Base interactions energy: -375.826 where: short stacking energy: -174.019 Base-Backbone interact. energy: 0.217 local terms energy: -162.084146 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -502.581559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.581559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.581559 (E_RNA) where: Base-Base interactions energy: -334.722 where: short stacking energy: -138.667 Base-Backbone interact. energy: -1.009 local terms energy: -166.850491 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -25.159 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: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -483.353555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.353555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.353555 (E_RNA) where: Base-Base interactions energy: -323.575 where: short stacking energy: -144.556 Base-Backbone interact. energy: -0.117 local terms energy: -159.661213 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -36.935 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: 195 Temperature: 1.350000 Total energy: -403.157887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.157887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.157887 (E_RNA) where: Base-Base interactions energy: -250.874 where: short stacking energy: -119.165 Base-Backbone interact. energy: -1.246 local terms energy: -151.038683 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -780.674554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.674554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.674554 (E_RNA) where: Base-Base interactions energy: -549.193 where: short stacking energy: -229.940 Base-Backbone interact. energy: -0.674 local terms energy: -230.806963 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -69.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -788.749728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.749728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.749728 (E_RNA) where: Base-Base interactions energy: -554.743 where: short stacking energy: -240.276 Base-Backbone interact. energy: -0.016 local terms energy: -233.989820 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -68.927 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: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -703.250645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.250645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.250645 (E_RNA) where: Base-Base interactions energy: -495.629 where: short stacking energy: -205.779 Base-Backbone interact. energy: 1.646 local terms energy: -209.267623 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -712.555074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.555074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.555074 (E_RNA) where: Base-Base interactions energy: -525.434 where: short stacking energy: -190.638 Base-Backbone interact. energy: -1.474 local terms energy: -185.647149 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -630.254088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.254088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.254088 (E_RNA) where: Base-Base interactions energy: -427.464 where: short stacking energy: -186.143 Base-Backbone interact. energy: 0.592 local terms energy: -203.382342 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -630.406303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.406303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.406303 (E_RNA) where: Base-Base interactions energy: -451.690 where: short stacking energy: -187.973 Base-Backbone interact. energy: -1.063 local terms energy: -177.652356 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -548.631838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.631838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.631838 (E_RNA) where: Base-Base interactions energy: -369.141 where: short stacking energy: -180.695 Base-Backbone interact. energy: -0.119 local terms energy: -179.371986 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -485.559577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.559577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.559577 (E_RNA) where: Base-Base interactions energy: -333.894 where: short stacking energy: -135.743 Base-Backbone interact. energy: -1.158 local terms energy: -150.508517 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -18.384 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: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -518.823904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.823904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.823904 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.570 local terms energy: -137.698787 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -24.442 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: 196 Temperature: 1.350000 Total energy: -373.938147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.938147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.938147 (E_RNA) where: Base-Base interactions energy: -233.873 where: short stacking energy: -105.675 Base-Backbone interact. energy: 0.151 local terms energy: -140.215494 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -21.748 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: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -782.192395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.192395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.192395 (E_RNA) where: Base-Base interactions energy: -553.465 where: short stacking energy: -232.035 Base-Backbone interact. energy: -0.668 local terms energy: -228.059911 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -66.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -778.744806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.744806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.744806 (E_RNA) where: Base-Base interactions energy: -545.763 where: short stacking energy: -249.176 Base-Backbone interact. energy: 0.141 local terms energy: -233.123386 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -69.268 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -717.335779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.335779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.335779 (E_RNA) where: Base-Base interactions energy: -517.938 where: short stacking energy: -219.395 Base-Backbone interact. energy: -0.142 local terms energy: -199.255477 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -699.308872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.308872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.308872 (E_RNA) where: Base-Base interactions energy: -519.434 where: short stacking energy: -196.057 Base-Backbone interact. energy: 1.086 local terms energy: -180.960380 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -636.413806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.413806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.413806 (E_RNA) where: Base-Base interactions energy: -448.536 where: short stacking energy: -193.789 Base-Backbone interact. energy: -0.391 local terms energy: -187.487017 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -635.382848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.382848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.382848 (E_RNA) where: Base-Base interactions energy: -463.753 where: short stacking energy: -176.726 Base-Backbone interact. energy: -0.699 local terms energy: -170.931311 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -552.937355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.937355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.937355 (E_RNA) where: Base-Base interactions energy: -366.065 where: short stacking energy: -175.073 Base-Backbone interact. energy: -0.426 local terms energy: -186.447225 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -49.917 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: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -514.573474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.573474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.573474 (E_RNA) where: Base-Base interactions energy: -355.038 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.528 local terms energy: -159.006916 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -472.958460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.958460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.958460 (E_RNA) where: Base-Base interactions energy: -323.641 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.535 local terms energy: -148.782892 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -14.920 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -361.542108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.542108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.542108 (E_RNA) where: Base-Base interactions energy: -226.460 where: short stacking energy: -109.963 Base-Backbone interact. energy: 7.281 local terms energy: -142.363261 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -778.484315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.484315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.484315 (E_RNA) where: Base-Base interactions energy: -547.425 where: short stacking energy: -232.483 Base-Backbone interact. energy: -0.462 local terms energy: -230.597891 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -67.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -782.790693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.790693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.790693 (E_RNA) where: Base-Base interactions energy: -553.337 where: short stacking energy: -238.842 Base-Backbone interact. energy: -0.061 local terms energy: -229.392226 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -70.536 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: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -716.017568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.017568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.017568 (E_RNA) where: Base-Base interactions energy: -518.334 where: short stacking energy: -195.999 Base-Backbone interact. energy: -1.635 local terms energy: -196.047973 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -703.010127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.010127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.010127 (E_RNA) where: Base-Base interactions energy: -505.389 where: short stacking energy: -216.006 Base-Backbone interact. energy: 1.329 local terms energy: -198.949284 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -645.097541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.097541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.097541 (E_RNA) where: Base-Base interactions energy: -453.100 where: short stacking energy: -197.463 Base-Backbone interact. energy: -0.266 local terms energy: -191.731642 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -634.304213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.304213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.304213 (E_RNA) where: Base-Base interactions energy: -440.519 where: short stacking energy: -175.998 Base-Backbone interact. energy: 0.912 local terms energy: -194.696720 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -44.494 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: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -543.546454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.546454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.546454 (E_RNA) where: Base-Base interactions energy: -374.569 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.826 local terms energy: -168.150906 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -550.927845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.927845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.927845 (E_RNA) where: Base-Base interactions energy: -366.643 where: short stacking energy: -153.162 Base-Backbone interact. energy: -1.912 local terms energy: -182.373186 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -40.786 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: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -479.926327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.926327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.926327 (E_RNA) where: Base-Base interactions energy: -339.099 where: short stacking energy: -138.989 Base-Backbone interact. energy: 2.321 local terms energy: -143.148951 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -17.545 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: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -380.920097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.920097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.920097 (E_RNA) where: Base-Base interactions energy: -224.303 where: short stacking energy: -125.108 Base-Backbone interact. energy: -0.687 local terms energy: -155.929718 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -24.006 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: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -789.529263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.529263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.529263 (E_RNA) where: Base-Base interactions energy: -570.018 where: short stacking energy: -242.961 Base-Backbone interact. energy: -0.126 local terms energy: -219.385462 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -67.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -777.230819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.230819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.230819 (E_RNA) where: Base-Base interactions energy: -561.037 where: short stacking energy: -248.851 Base-Backbone interact. energy: -0.242 local terms energy: -215.952261 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -63.225 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: 199 Temperature: 1.000000 Total energy: -678.759015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.759015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.759015 (E_RNA) where: Base-Base interactions energy: -487.985 where: short stacking energy: -202.834 Base-Backbone interact. energy: 2.739 local terms energy: -193.513674 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -738.671236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.671236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.671236 (E_RNA) where: Base-Base interactions energy: -523.940 where: short stacking energy: -213.217 Base-Backbone interact. energy: -0.772 local terms energy: -213.959145 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -55.480 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: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -638.429539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.429539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.429539 (E_RNA) where: Base-Base interactions energy: -447.416 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.890 local terms energy: -190.122745 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -43.334 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: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -646.071650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.071650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.071650 (E_RNA) where: Base-Base interactions energy: -463.606 where: short stacking energy: -204.196 Base-Backbone interact. energy: -0.643 local terms energy: -181.822859 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -55.238 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: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -572.709688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.709688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.709688 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -185.920 Base-Backbone interact. energy: 0.269 local terms energy: -176.632012 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -45.439 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: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -540.576180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.576180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.576180 (E_RNA) where: Base-Base interactions energy: -360.963 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.345 local terms energy: -179.267936 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -514.580748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.580748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.580748 (E_RNA) where: Base-Base interactions energy: -344.012 where: short stacking energy: -148.260 Base-Backbone interact. energy: -1.917 local terms energy: -168.651189 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -330.063800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.063800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.063800 (E_RNA) where: Base-Base interactions energy: -213.135 where: short stacking energy: -107.027 Base-Backbone interact. energy: 1.340 local terms energy: -118.269005 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -799.707783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.707783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.707783 (E_RNA) where: Base-Base interactions energy: -560.028 where: short stacking energy: -240.859 Base-Backbone interact. energy: -0.917 local terms energy: -238.763607 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -758.636364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.636364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.636364 (E_RNA) where: Base-Base interactions energy: -541.163 where: short stacking energy: -219.524 Base-Backbone interact. energy: -0.245 local terms energy: -217.227839 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -61.555 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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -715.438376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.438376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.438376 (E_RNA) where: Base-Base interactions energy: -508.379 where: short stacking energy: -219.035 Base-Backbone interact. energy: -0.028 local terms energy: -207.031890 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -57.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -665.389801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.389801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.389801 (E_RNA) where: Base-Base interactions energy: -477.853 where: short stacking energy: -193.550 Base-Backbone interact. energy: -0.104 local terms energy: -187.433343 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -46.284 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: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -640.128018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.128018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.128018 (E_RNA) where: Base-Base interactions energy: -440.765 where: short stacking energy: -205.188 Base-Backbone interact. energy: -0.191 local terms energy: -199.172140 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -54.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -609.125483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.125483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.125483 (E_RNA) where: Base-Base interactions energy: -437.108 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.525 local terms energy: -171.492068 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -39.720 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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -560.980406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.980406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.980406 (E_RNA) where: Base-Base interactions energy: -381.297 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.466 local terms energy: -179.217256 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -549.552386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.552386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.552386 (E_RNA) where: Base-Base interactions energy: -359.591 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.758 local terms energy: -189.203491 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -496.461270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.461270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.461270 (E_RNA) where: Base-Base interactions energy: -343.751 where: short stacking energy: -146.258 Base-Backbone interact. energy: -1.002 local terms energy: -151.708454 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -308.548178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.548178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.548178 (E_RNA) where: Base-Base interactions energy: -193.632 where: short stacking energy: -114.031 Base-Backbone interact. energy: 2.248 local terms energy: -117.164453 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -21.003 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: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -796.527103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.527103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.527103 (E_RNA) where: Base-Base interactions energy: -575.095 where: short stacking energy: -234.834 Base-Backbone interact. energy: -0.731 local terms energy: -220.701977 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -65.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -767.614708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.614708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.614708 (E_RNA) where: Base-Base interactions energy: -544.503 where: short stacking energy: -234.235 Base-Backbone interact. energy: -0.274 local terms energy: -222.837615 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -67.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -721.009611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.009611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.009611 (E_RNA) where: Base-Base interactions energy: -509.932 where: short stacking energy: -213.982 Base-Backbone interact. energy: -0.248 local terms energy: -210.829204 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -54.069 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -667.774153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.774153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.774153 (E_RNA) where: Base-Base interactions energy: -469.214 where: short stacking energy: -205.109 Base-Backbone interact. energy: 0.112 local terms energy: -198.672637 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -54.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -674.815016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.815016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.815016 (E_RNA) where: Base-Base interactions energy: -472.470 where: short stacking energy: -208.879 Base-Backbone interact. energy: -1.133 local terms energy: -201.212328 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -59.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -602.361451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.361451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.361451 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.854 local terms energy: -163.679377 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -599.770963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.770963 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -191.545 Base-Backbone interact. energy: -1.963 local terms energy: -172.839438 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -546.607085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.607085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.607085 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.245 local terms energy: -160.144018 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -510.413312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.413312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.413312 (E_RNA) where: Base-Base interactions energy: -354.153 where: short stacking energy: -148.243 Base-Backbone interact. energy: -2.304 local terms energy: -153.956663 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -25.500 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: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -363.615643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.615643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.615643 (E_RNA) where: Base-Base interactions energy: -210.512 where: short stacking energy: -99.170 Base-Backbone interact. energy: -1.142 local terms energy: -151.962482 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -783.844100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.844100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.844100 (E_RNA) where: Base-Base interactions energy: -555.862 where: short stacking energy: -240.048 Base-Backbone interact. energy: -0.536 local terms energy: -227.445716 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -768.784569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.784569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.784569 (E_RNA) where: Base-Base interactions energy: -547.393 where: short stacking energy: -224.909 Base-Backbone interact. energy: -0.791 local terms energy: -220.601080 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -68.200 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: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -712.593004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.593004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.593004 (E_RNA) where: Base-Base interactions energy: -508.134 where: short stacking energy: -210.344 Base-Backbone interact. energy: 2.291 local terms energy: -206.750500 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -666.214965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.214965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.214965 (E_RNA) where: Base-Base interactions energy: -467.738 where: short stacking energy: -180.308 Base-Backbone interact. energy: -0.702 local terms energy: -197.775217 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -646.816434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.816434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.816434 (E_RNA) where: Base-Base interactions energy: -452.654 where: short stacking energy: -191.686 Base-Backbone interact. energy: -0.652 local terms energy: -193.510588 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -52.257 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: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -608.476752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.476752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.476752 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -168.726 Base-Backbone interact. energy: 0.561 local terms energy: -173.176923 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -592.908541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.908541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.908541 (E_RNA) where: Base-Base interactions energy: -405.750 where: short stacking energy: -172.806 Base-Backbone interact. energy: 0.108 local terms energy: -187.266288 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -47.749 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: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -502.393176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.393176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.393176 (E_RNA) where: Base-Base interactions energy: -338.154 where: short stacking energy: -147.253 Base-Backbone interact. energy: 0.259 local terms energy: -164.498362 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -480.211889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.211889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.211889 (E_RNA) where: Base-Base interactions energy: -340.581 where: short stacking energy: -145.462 Base-Backbone interact. energy: -0.296 local terms energy: -139.334154 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -378.257084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.257084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.257084 (E_RNA) where: Base-Base interactions energy: -240.708 where: short stacking energy: -123.108 Base-Backbone interact. energy: 0.710 local terms energy: -138.259048 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -795.561900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.561900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.561900 (E_RNA) where: Base-Base interactions energy: -573.432 where: short stacking energy: -244.969 Base-Backbone interact. energy: -1.024 local terms energy: -221.105939 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -772.943227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.943227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.943227 (E_RNA) where: Base-Base interactions energy: -554.107 where: short stacking energy: -223.299 Base-Backbone interact. energy: 0.373 local terms energy: -219.209610 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -68.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -703.321530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.321530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.321530 (E_RNA) where: Base-Base interactions energy: -497.839 where: short stacking energy: -213.805 Base-Backbone interact. energy: 0.691 local terms energy: -206.173323 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -55.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -701.212034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.212034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.212034 (E_RNA) where: Base-Base interactions energy: -508.580 where: short stacking energy: -186.182 Base-Backbone interact. energy: 4.077 local terms energy: -196.708444 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -655.088008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.088008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.088008 (E_RNA) where: Base-Base interactions energy: -451.663 where: short stacking energy: -200.301 Base-Backbone interact. energy: -0.326 local terms energy: -203.098680 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -54.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -624.121267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.121267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.121267 (E_RNA) where: Base-Base interactions energy: -433.908 where: short stacking energy: -202.215 Base-Backbone interact. energy: -0.123 local terms energy: -190.090127 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -55.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -589.374209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.374209 (E_RNA) where: Base-Base interactions energy: -425.481 where: short stacking energy: -176.603 Base-Backbone interact. energy: 3.603 local terms energy: -167.495516 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -495.595922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.595922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.595922 (E_RNA) where: Base-Base interactions energy: -342.165 where: short stacking energy: -152.235 Base-Backbone interact. energy: 0.102 local terms energy: -153.532854 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -503.756796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.756796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.756796 (E_RNA) where: Base-Base interactions energy: -341.236 where: short stacking energy: -160.819 Base-Backbone interact. energy: -1.452 local terms energy: -161.069321 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -344.269945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.269945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.269945 (E_RNA) where: Base-Base interactions energy: -195.589 where: short stacking energy: -102.759 Base-Backbone interact. energy: -0.126 local terms energy: -148.555007 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -786.346395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.346395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.346395 (E_RNA) where: Base-Base interactions energy: -557.769 where: short stacking energy: -232.471 Base-Backbone interact. energy: -0.390 local terms energy: -228.187714 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -65.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -771.755044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.755044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.755044 (E_RNA) where: Base-Base interactions energy: -538.431 where: short stacking energy: -228.951 Base-Backbone interact. energy: -0.579 local terms energy: -232.745083 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -67.636 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: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -657.295611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.295611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.295611 (E_RNA) where: Base-Base interactions energy: -468.013 where: short stacking energy: -186.641 Base-Backbone interact. energy: 0.815 local terms energy: -190.097725 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -46.703 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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -696.396318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.396318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.396318 (E_RNA) where: Base-Base interactions energy: -498.266 where: short stacking energy: -211.947 Base-Backbone interact. energy: -0.731 local terms energy: -197.398651 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -55.585 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: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -647.917039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.917039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.917039 (E_RNA) where: Base-Base interactions energy: -456.822 where: short stacking energy: -201.513 Base-Backbone interact. energy: -0.805 local terms energy: -190.290417 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -50.772 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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -615.363948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.363948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.363948 (E_RNA) where: Base-Base interactions energy: -416.302 where: short stacking energy: -204.899 Base-Backbone interact. energy: -0.166 local terms energy: -198.896220 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -58.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -592.584252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.584252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.584252 (E_RNA) where: Base-Base interactions energy: -415.854 where: short stacking energy: -170.583 Base-Backbone interact. energy: -1.492 local terms energy: -175.237717 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -504.828198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.828198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.828198 (E_RNA) where: Base-Base interactions energy: -325.078 where: short stacking energy: -142.481 Base-Backbone interact. energy: -1.428 local terms energy: -178.322115 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -482.193648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.193648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.193648 (E_RNA) where: Base-Base interactions energy: -319.920 where: short stacking energy: -142.710 Base-Backbone interact. energy: -0.750 local terms energy: -161.523471 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -37.468 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: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -373.664617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.664617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.664617 (E_RNA) where: Base-Base interactions energy: -239.412 where: short stacking energy: -115.209 Base-Backbone interact. energy: -1.892 local terms energy: -132.360584 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -783.123897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.123897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.123897 (E_RNA) where: Base-Base interactions energy: -567.040 where: short stacking energy: -234.858 Base-Backbone interact. energy: -0.037 local terms energy: -216.046686 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -65.780 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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -773.471025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.471025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.471025 (E_RNA) where: Base-Base interactions energy: -565.492 where: short stacking energy: -238.912 Base-Backbone interact. energy: -0.215 local terms energy: -207.763460 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -64.483 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: 205 Temperature: 1.000000 Total energy: -666.052559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.052559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.052559 (E_RNA) where: Base-Base interactions energy: -474.118 where: short stacking energy: -183.408 Base-Backbone interact. energy: -0.086 local terms energy: -191.848003 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -46.077 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -658.647394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.647394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.647394 (E_RNA) where: Base-Base interactions energy: -456.640 where: short stacking energy: -204.507 Base-Backbone interact. energy: -0.941 local terms energy: -201.066522 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -58.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -670.994847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.994847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.994847 (E_RNA) where: Base-Base interactions energy: -472.426 where: short stacking energy: -194.530 Base-Backbone interact. energy: 0.485 local terms energy: -199.054465 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -607.163696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.163696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.163696 (E_RNA) where: Base-Base interactions energy: -450.538 where: short stacking energy: -178.172 Base-Backbone interact. energy: 2.010 local terms energy: -158.636661 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -36.177 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: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -595.403167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.403167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.403167 (E_RNA) where: Base-Base interactions energy: -413.229 where: short stacking energy: -191.156 Base-Backbone interact. energy: -1.137 local terms energy: -181.037448 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -499.444191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.444191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.444191 (E_RNA) where: Base-Base interactions energy: -336.236 where: short stacking energy: -134.528 Base-Backbone interact. energy: -0.087 local terms energy: -163.121287 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -428.026848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.026848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.026848 (E_RNA) where: Base-Base interactions energy: -274.965 where: short stacking energy: -130.292 Base-Backbone interact. energy: -0.799 local terms energy: -152.262511 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -435.615094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.615094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.615094 (E_RNA) where: Base-Base interactions energy: -280.632 where: short stacking energy: -140.006 Base-Backbone interact. energy: -1.648 local terms energy: -153.334331 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -778.894210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.894210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.894210 (E_RNA) where: Base-Base interactions energy: -551.423 where: short stacking energy: -243.815 Base-Backbone interact. energy: -0.079 local terms energy: -227.391599 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -66.569 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: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -769.252440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.252440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.252440 (E_RNA) where: Base-Base interactions energy: -563.514 where: short stacking energy: -224.007 Base-Backbone interact. energy: -0.694 local terms energy: -205.044554 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -65.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -663.673529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.673529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.673529 (E_RNA) where: Base-Base interactions energy: -465.872 where: short stacking energy: -198.606 Base-Backbone interact. energy: -0.716 local terms energy: -197.085426 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -50.644 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: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -676.550922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.550922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.550922 (E_RNA) where: Base-Base interactions energy: -484.108 where: short stacking energy: -203.091 Base-Backbone interact. energy: -0.981 local terms energy: -191.462711 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -50.425 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: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -678.259763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.259763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.259763 (E_RNA) where: Base-Base interactions energy: -485.384 where: short stacking energy: -204.102 Base-Backbone interact. energy: 0.343 local terms energy: -193.219525 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -52.594 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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -631.245656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.245656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.245656 (E_RNA) where: Base-Base interactions energy: -448.735 where: short stacking energy: -190.869 Base-Backbone interact. energy: -1.399 local terms energy: -181.111802 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -572.520527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.520527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.520527 (E_RNA) where: Base-Base interactions energy: -388.978 where: short stacking energy: -178.019 Base-Backbone interact. energy: -0.264 local terms energy: -183.279197 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -43.810 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: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -483.791428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.791428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.791428 (E_RNA) where: Base-Base interactions energy: -315.614 where: short stacking energy: -143.101 Base-Backbone interact. energy: 3.001 local terms energy: -171.178370 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -425.676014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.676014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.676014 (E_RNA) where: Base-Base interactions energy: -271.299 where: short stacking energy: -142.491 Base-Backbone interact. energy: 0.354 local terms energy: -154.731348 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -36.271 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: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -412.142906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.142906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.142906 (E_RNA) where: Base-Base interactions energy: -258.813 where: short stacking energy: -129.540 Base-Backbone interact. energy: -0.620 local terms energy: -152.709920 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -771.342051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.342051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.342051 (E_RNA) where: Base-Base interactions energy: -540.060 where: short stacking energy: -241.922 Base-Backbone interact. energy: -0.103 local terms energy: -231.178874 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -765.720769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.720769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.720769 (E_RNA) where: Base-Base interactions energy: -553.460 where: short stacking energy: -231.002 Base-Backbone interact. energy: -0.717 local terms energy: -211.543315 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -64.839 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: 207 Temperature: 1.000000 Total energy: -668.629884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.629884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.629884 (E_RNA) where: Base-Base interactions energy: -462.646 where: short stacking energy: -195.176 Base-Backbone interact. energy: 2.802 local terms energy: -208.785823 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -691.076072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.076072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.076072 (E_RNA) where: Base-Base interactions energy: -482.913 where: short stacking energy: -203.149 Base-Backbone interact. energy: -0.346 local terms energy: -207.817037 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -56.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -658.991951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.991951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.991951 (E_RNA) where: Base-Base interactions energy: -466.385 where: short stacking energy: -185.252 Base-Backbone interact. energy: -1.791 local terms energy: -190.816034 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -55.887 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: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -598.778442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.778442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.778442 (E_RNA) where: Base-Base interactions energy: -413.534 where: short stacking energy: -191.496 Base-Backbone interact. energy: -0.013 local terms energy: -185.231474 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -55.454 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: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -611.773083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.773083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.773083 (E_RNA) where: Base-Base interactions energy: -444.489 where: short stacking energy: -183.863 Base-Backbone interact. energy: 2.100 local terms energy: -169.384258 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -499.947258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.947258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.947258 (E_RNA) where: Base-Base interactions energy: -334.103 where: short stacking energy: -144.618 Base-Backbone interact. energy: 0.542 local terms energy: -166.386020 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -400.064381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.064381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.064381 (E_RNA) where: Base-Base interactions energy: -235.245 where: short stacking energy: -131.288 Base-Backbone interact. energy: -0.703 local terms energy: -164.116575 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -30.983 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: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -394.377317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.377317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.377317 (E_RNA) where: Base-Base interactions energy: -258.126 where: short stacking energy: -122.628 Base-Backbone interact. energy: 0.151 local terms energy: -136.402369 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -767.767097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.767097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.767097 (E_RNA) where: Base-Base interactions energy: -544.402 where: short stacking energy: -237.608 Base-Backbone interact. energy: -0.820 local terms energy: -222.545189 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -62.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -765.991795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.991795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.991795 (E_RNA) where: Base-Base interactions energy: -548.944 where: short stacking energy: -238.081 Base-Backbone interact. energy: -0.361 local terms energy: -216.686486 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -65.904 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: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -709.641038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.641038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.641038 (E_RNA) where: Base-Base interactions energy: -503.460 where: short stacking energy: -210.059 Base-Backbone interact. energy: -0.709 local terms energy: -205.471251 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -662.088379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.088379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.088379 (E_RNA) where: Base-Base interactions energy: -473.192 where: short stacking energy: -204.662 Base-Backbone interact. energy: -2.001 local terms energy: -186.895365 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -49.231 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: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -672.265287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.265287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.265287 (E_RNA) where: Base-Base interactions energy: -475.338 where: short stacking energy: -189.282 Base-Backbone interact. energy: -0.873 local terms energy: -196.054772 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -615.280988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.280988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.280988 (E_RNA) where: Base-Base interactions energy: -425.076 where: short stacking energy: -202.667 Base-Backbone interact. energy: -0.158 local terms energy: -190.046651 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -598.605783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.605783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.605783 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -177.474 Base-Backbone interact. energy: -1.282 local terms energy: -167.133361 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -521.032296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.032296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.032296 (E_RNA) where: Base-Base interactions energy: -367.579 where: short stacking energy: -156.351 Base-Backbone interact. energy: -1.695 local terms energy: -151.758984 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -30.545 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: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -400.950049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.950049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.950049 (E_RNA) where: Base-Base interactions energy: -248.683 where: short stacking energy: -109.042 Base-Backbone interact. energy: -0.693 local terms energy: -151.574150 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -364.276286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.276286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.276286 (E_RNA) where: Base-Base interactions energy: -218.681 where: short stacking energy: -115.945 Base-Backbone interact. energy: -0.120 local terms energy: -145.475053 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -781.850233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.850233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.850233 (E_RNA) where: Base-Base interactions energy: -554.212 where: short stacking energy: -233.124 Base-Backbone interact. energy: 0.034 local terms energy: -227.672968 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -65.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -770.733096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.733096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.733096 (E_RNA) where: Base-Base interactions energy: -545.477 where: short stacking energy: -238.186 Base-Backbone interact. energy: -0.312 local terms energy: -224.943460 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -68.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -713.626188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.626188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.626188 (E_RNA) where: Base-Base interactions energy: -514.285 where: short stacking energy: -206.715 Base-Backbone interact. energy: 0.560 local terms energy: -199.900818 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -55.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -675.057180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.057180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.057180 (E_RNA) where: Base-Base interactions energy: -468.946 where: short stacking energy: -201.568 Base-Backbone interact. energy: -1.081 local terms energy: -205.030505 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -59.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -676.276608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.276608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.276608 (E_RNA) where: Base-Base interactions energy: -484.155 where: short stacking energy: -205.646 Base-Backbone interact. energy: -1.306 local terms energy: -190.815897 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -52.378 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: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -607.527931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.527931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.527931 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -197.126 Base-Backbone interact. energy: -0.665 local terms energy: -187.989340 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -55.579 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: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -594.733588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.733588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.733588 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -165.464 Base-Backbone interact. energy: -1.347 local terms energy: -174.790228 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -506.556540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.556540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.556540 (E_RNA) where: Base-Base interactions energy: -346.570 where: short stacking energy: -142.929 Base-Backbone interact. energy: -1.729 local terms energy: -158.257625 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -448.520210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.520210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.520210 (E_RNA) where: Base-Base interactions energy: -287.292 where: short stacking energy: -134.604 Base-Backbone interact. energy: -0.942 local terms energy: -160.286372 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -21.390 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: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -377.266131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.266131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.266131 (E_RNA) where: Base-Base interactions energy: -228.990 where: short stacking energy: -113.642 Base-Backbone interact. energy: -1.021 local terms energy: -147.255243 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -766.816428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.816428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.816428 (E_RNA) where: Base-Base interactions energy: -551.125 where: short stacking energy: -218.680 Base-Backbone interact. energy: -1.328 local terms energy: -214.363168 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -61.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -767.859921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.859921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.859921 (E_RNA) where: Base-Base interactions energy: -543.835 where: short stacking energy: -238.957 Base-Backbone interact. energy: -0.024 local terms energy: -224.000483 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -67.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -712.713992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.713992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.713992 (E_RNA) where: Base-Base interactions energy: -503.748 where: short stacking energy: -211.234 Base-Backbone interact. energy: -0.713 local terms energy: -208.252986 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -684.486582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.486582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.486582 (E_RNA) where: Base-Base interactions energy: -489.011 where: short stacking energy: -215.993 Base-Backbone interact. energy: -0.922 local terms energy: -194.553755 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -54.425 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: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -679.262033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.262033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.262033 (E_RNA) where: Base-Base interactions energy: -466.340 where: short stacking energy: -190.009 Base-Backbone interact. energy: -1.535 local terms energy: -211.386970 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -575.247495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.247495 (E_RNA) where: Base-Base interactions energy: -402.837 where: short stacking energy: -171.571 Base-Backbone interact. energy: 0.595 local terms energy: -173.006339 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -570.381329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.381329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381329 (E_RNA) where: Base-Base interactions energy: -401.533 where: short stacking energy: -175.180 Base-Backbone interact. energy: 0.197 local terms energy: -169.045981 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -496.855547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.855547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.855547 (E_RNA) where: Base-Base interactions energy: -343.756 where: short stacking energy: -140.598 Base-Backbone interact. energy: 1.934 local terms energy: -155.033731 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -25.815 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -418.846177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.846177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.846177 (E_RNA) where: Base-Base interactions energy: -273.206 where: short stacking energy: -131.463 Base-Backbone interact. energy: -1.513 local terms energy: -144.126606 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -320.920338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.920338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.920338 (E_RNA) where: Base-Base interactions energy: -197.631 where: short stacking energy: -85.420 Base-Backbone interact. energy: -0.548 local terms energy: -122.741561 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -8.887 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: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -790.464634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.464634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.464634 (E_RNA) where: Base-Base interactions energy: -571.898 where: short stacking energy: -237.250 Base-Backbone interact. energy: -0.237 local terms energy: -218.330295 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -62.140 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -778.517801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.517801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.517801 (E_RNA) where: Base-Base interactions energy: -558.266 where: short stacking energy: -244.208 Base-Backbone interact. energy: 0.021 local terms energy: -220.272577 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -719.860798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.860798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.860798 (E_RNA) where: Base-Base interactions energy: -515.242 where: short stacking energy: -223.797 Base-Backbone interact. energy: -1.168 local terms energy: -203.451478 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -55.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -676.613007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.613007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.613007 (E_RNA) where: Base-Base interactions energy: -475.578 where: short stacking energy: -208.800 Base-Backbone interact. energy: 0.689 local terms energy: -201.723782 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -54.411 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: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -659.935977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.935977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.935977 (E_RNA) where: Base-Base interactions energy: -473.152 where: short stacking energy: -183.064 Base-Backbone interact. energy: -0.283 local terms energy: -186.501104 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -599.007982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.007982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007982 (E_RNA) where: Base-Base interactions energy: -444.396 where: short stacking energy: -183.339 Base-Backbone interact. energy: -0.531 local terms energy: -154.080330 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -547.884050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.884050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.884050 (E_RNA) where: Base-Base interactions energy: -388.898 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.842 local terms energy: -158.144274 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -495.988964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.988964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.988964 (E_RNA) where: Base-Base interactions energy: -334.949 where: short stacking energy: -134.934 Base-Backbone interact. energy: -1.524 local terms energy: -159.516058 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -20.073 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: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -471.194833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.194833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.194833 (E_RNA) where: Base-Base interactions energy: -309.993 where: short stacking energy: -128.770 Base-Backbone interact. energy: 2.183 local terms energy: -163.385139 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -274.481764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481764 (E_RNA) where: Base-Base interactions energy: -161.819 where: short stacking energy: -92.184 Base-Backbone interact. energy: -0.428 local terms energy: -112.234750 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -786.690318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.690318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.690318 (E_RNA) where: Base-Base interactions energy: -562.354 where: short stacking energy: -249.477 Base-Backbone interact. energy: -0.051 local terms energy: -224.284939 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -66.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -769.574388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.574388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.574388 (E_RNA) where: Base-Base interactions energy: -549.879 where: short stacking energy: -235.002 Base-Backbone interact. energy: -0.365 local terms energy: -219.330001 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -62.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -705.540744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.540744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.540744 (E_RNA) where: Base-Base interactions energy: -499.345 where: short stacking energy: -208.910 Base-Backbone interact. energy: -0.948 local terms energy: -205.247966 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -54.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -676.895918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.895918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.895918 (E_RNA) where: Base-Base interactions energy: -479.740 where: short stacking energy: -213.357 Base-Backbone interact. energy: -0.386 local terms energy: -196.769392 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -719.518145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.518145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.518145 (E_RNA) where: Base-Base interactions energy: -509.164 where: short stacking energy: -217.428 Base-Backbone interact. energy: -1.943 local terms energy: -208.410523 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -62.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -624.094309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.094309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.094309 (E_RNA) where: Base-Base interactions energy: -446.728 where: short stacking energy: -190.298 Base-Backbone interact. energy: 0.035 local terms energy: -177.401556 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -47.716 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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -571.097269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.097269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097269 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.298 local terms energy: -165.314402 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -40.803 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: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -494.593874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.593874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.593874 (E_RNA) where: Base-Base interactions energy: -345.341 where: short stacking energy: -145.746 Base-Backbone interact. energy: 4.196 local terms energy: -153.449335 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -526.607342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.607342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.607342 (E_RNA) where: Base-Base interactions energy: -343.370 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.685 local terms energy: -182.551870 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -257.806038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.806038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.806038 (E_RNA) where: Base-Base interactions energy: -131.872 where: short stacking energy: -72.276 Base-Backbone interact. energy: -1.466 local terms energy: -124.467638 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -788.996079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.996079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.996079 (E_RNA) where: Base-Base interactions energy: -554.222 where: short stacking energy: -242.199 Base-Backbone interact. energy: -0.105 local terms energy: -234.669070 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -64.501 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: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -725.511930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.511930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.511930 (E_RNA) where: Base-Base interactions energy: -507.934 where: short stacking energy: -212.037 Base-Backbone interact. energy: -0.866 local terms energy: -216.711959 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -743.262027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.262027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.262027 (E_RNA) where: Base-Base interactions energy: -533.324 where: short stacking energy: -219.911 Base-Backbone interact. energy: 0.016 local terms energy: -209.954108 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -707.683651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.683651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.683651 (E_RNA) where: Base-Base interactions energy: -525.009 where: short stacking energy: -206.338 Base-Backbone interact. energy: 3.114 local terms energy: -185.789018 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -641.020853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.020853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.020853 (E_RNA) where: Base-Base interactions energy: -445.468 where: short stacking energy: -199.384 Base-Backbone interact. energy: -0.289 local terms energy: -195.263888 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -51.031 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: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -651.896842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.896842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.896842 (E_RNA) where: Base-Base interactions energy: -475.715 where: short stacking energy: -193.690 Base-Backbone interact. energy: -0.337 local terms energy: -175.844331 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -572.393933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.393933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393933 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -156.607 Base-Backbone interact. energy: -2.474 local terms energy: -158.294178 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -547.217804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.217804 (E_RNA) where: Base-Base interactions energy: -364.384 where: short stacking energy: -173.517 Base-Backbone interact. energy: 1.535 local terms energy: -184.368405 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -460.270306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.270306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.270306 (E_RNA) where: Base-Base interactions energy: -306.900 where: short stacking energy: -134.417 Base-Backbone interact. energy: 3.366 local terms energy: -156.736352 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -18.530 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -294.212874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.212874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.212874 (E_RNA) where: Base-Base interactions energy: -149.077 where: short stacking energy: -84.100 Base-Backbone interact. energy: 1.718 local terms energy: -146.854362 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -785.774224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.774224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.774224 (E_RNA) where: Base-Base interactions energy: -563.722 where: short stacking energy: -242.708 Base-Backbone interact. energy: 0.592 local terms energy: -222.644971 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -67.174 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: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -728.254099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.254099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.254099 (E_RNA) where: Base-Base interactions energy: -513.340 where: short stacking energy: -220.763 Base-Backbone interact. energy: -1.366 local terms energy: -213.548223 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -59.382 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: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -750.974840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.974840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.974840 (E_RNA) where: Base-Base interactions energy: -536.880 where: short stacking energy: -219.161 Base-Backbone interact. energy: -1.147 local terms energy: -212.948417 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -696.691612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.691612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.691612 (E_RNA) where: Base-Base interactions energy: -492.847 where: short stacking energy: -203.078 Base-Backbone interact. energy: -1.602 local terms energy: -202.242610 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -60.121 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: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -660.354198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.354198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.354198 (E_RNA) where: Base-Base interactions energy: -474.101 where: short stacking energy: -193.104 Base-Backbone interact. energy: 0.381 local terms energy: -186.634072 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -50.494 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -610.984560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.984560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.984560 (E_RNA) where: Base-Base interactions energy: -423.597 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.916 local terms energy: -186.471373 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -638.554459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.554459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.554459 (E_RNA) where: Base-Base interactions energy: -445.655 where: short stacking energy: -196.461 Base-Backbone interact. energy: 3.646 local terms energy: -196.545270 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -551.489199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.489199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.489199 (E_RNA) where: Base-Base interactions energy: -373.952 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.765 local terms energy: -176.771715 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -39.561 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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -465.676327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.676327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.676327 (E_RNA) where: Base-Base interactions energy: -311.261 where: short stacking energy: -137.545 Base-Backbone interact. energy: 0.193 local terms energy: -154.608210 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -30.662 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: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -282.048413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.048413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.048413 (E_RNA) where: Base-Base interactions energy: -144.667 where: short stacking energy: -70.239 Base-Backbone interact. energy: 1.121 local terms energy: -138.502213 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -777.446056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.446056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.446056 (E_RNA) where: Base-Base interactions energy: -557.384 where: short stacking energy: -239.752 Base-Backbone interact. energy: -0.334 local terms energy: -219.728203 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -66.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -759.928770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.928770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.928770 (E_RNA) where: Base-Base interactions energy: -546.012 where: short stacking energy: -216.515 Base-Backbone interact. energy: -0.125 local terms energy: -213.792280 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -61.065 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -716.303082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.303082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.303082 (E_RNA) where: Base-Base interactions energy: -503.228 where: short stacking energy: -208.705 Base-Backbone interact. energy: -0.263 local terms energy: -212.812608 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -57.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -673.722158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.722158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.722158 (E_RNA) where: Base-Base interactions energy: -477.965 where: short stacking energy: -190.033 Base-Backbone interact. energy: -2.338 local terms energy: -193.419439 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -653.775414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.775414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.775414 (E_RNA) where: Base-Base interactions energy: -459.391 where: short stacking energy: -182.556 Base-Backbone interact. energy: -0.455 local terms energy: -193.930204 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -48.837 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: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -628.705023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.705023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.705023 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -179.202 Base-Backbone interact. energy: -0.770 local terms energy: -202.449375 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -573.531180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.531180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.531180 (E_RNA) where: Base-Base interactions energy: -393.477 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.212 local terms energy: -179.842477 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -547.371911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.371911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.371911 (E_RNA) where: Base-Base interactions energy: -375.731 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.947 local terms energy: -170.693620 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -36.825 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -489.165826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.165826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.165826 (E_RNA) where: Base-Base interactions energy: -355.076 where: short stacking energy: -148.332 Base-Backbone interact. energy: 10.595 local terms energy: -144.685135 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -325.673448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.673448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.673448 (E_RNA) where: Base-Base interactions energy: -201.601 where: short stacking energy: -117.103 Base-Backbone interact. energy: -2.350 local terms energy: -121.722294 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -6.950 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: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -775.292189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.292189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.292189 (E_RNA) where: Base-Base interactions energy: -554.139 where: short stacking energy: -218.628 Base-Backbone interact. energy: -0.271 local terms energy: -220.882197 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -62.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -771.768085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.768085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.768085 (E_RNA) where: Base-Base interactions energy: -545.424 where: short stacking energy: -241.380 Base-Backbone interact. energy: -0.281 local terms energy: -226.063982 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -67.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -699.728596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.728596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.728596 (E_RNA) where: Base-Base interactions energy: -494.975 where: short stacking energy: -210.772 Base-Backbone interact. energy: 0.056 local terms energy: -204.810073 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -58.173 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: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -708.677225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.677225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.677225 (E_RNA) where: Base-Base interactions energy: -505.309 where: short stacking energy: -208.249 Base-Backbone interact. energy: -1.234 local terms energy: -202.133866 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -685.471110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.471110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.471110 (E_RNA) where: Base-Base interactions energy: -497.665 where: short stacking energy: -214.622 Base-Backbone interact. energy: 0.553 local terms energy: -188.359421 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -56.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -617.478272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.478272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.478272 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -170.350 Base-Backbone interact. energy: 0.466 local terms energy: -175.929342 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -586.655612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.655612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.655612 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -177.731 Base-Backbone interact. energy: -0.761 local terms energy: -175.927401 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -510.783697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.783697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.783697 (E_RNA) where: Base-Base interactions energy: -335.328 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.168 local terms energy: -175.287998 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -38.743 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: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -475.989077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.989077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.989077 (E_RNA) where: Base-Base interactions energy: -340.521 where: short stacking energy: -153.026 Base-Backbone interact. energy: 0.466 local terms energy: -135.934030 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -295.051256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.051256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.051256 (E_RNA) where: Base-Base interactions energy: -166.167 where: short stacking energy: -89.733 Base-Backbone interact. energy: 3.811 local terms energy: -132.695611 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -14.823 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -788.036185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.036185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.036185 (E_RNA) where: Base-Base interactions energy: -577.319 where: short stacking energy: -227.723 Base-Backbone interact. energy: -0.694 local terms energy: -210.024002 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -57.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -765.716488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.716488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.716488 (E_RNA) where: Base-Base interactions energy: -535.953 where: short stacking energy: -231.254 Base-Backbone interact. energy: -0.698 local terms energy: -229.064890 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -68.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -700.049566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.049566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.049566 (E_RNA) where: Base-Base interactions energy: -496.200 where: short stacking energy: -207.695 Base-Backbone interact. energy: -1.126 local terms energy: -202.723419 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -60.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -709.763726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.763726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.763726 (E_RNA) where: Base-Base interactions energy: -495.584 where: short stacking energy: -213.036 Base-Backbone interact. energy: -2.213 local terms energy: -211.966535 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -53.887 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -676.603971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.603971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.603971 (E_RNA) where: Base-Base interactions energy: -448.393 where: short stacking energy: -198.986 Base-Backbone interact. energy: -0.396 local terms energy: -227.814720 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -59.392 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: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -638.306912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.306912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.306912 (E_RNA) where: Base-Base interactions energy: -451.163 where: short stacking energy: -189.527 Base-Backbone interact. energy: -0.345 local terms energy: -186.798981 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -569.385327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.385327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.385327 (E_RNA) where: Base-Base interactions energy: -402.913 where: short stacking energy: -173.173 Base-Backbone interact. energy: -1.238 local terms energy: -165.234320 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -467.933877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.933877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.933877 (E_RNA) where: Base-Base interactions energy: -304.210 where: short stacking energy: -160.125 Base-Backbone interact. energy: -1.223 local terms energy: -162.500200 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -450.101702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.101702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.101702 (E_RNA) where: Base-Base interactions energy: -303.697 where: short stacking energy: -123.502 Base-Backbone interact. energy: -1.649 local terms energy: -144.756411 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -19.600 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -299.581267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.581267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.581267 (E_RNA) where: Base-Base interactions energy: -172.431 where: short stacking energy: -78.578 Base-Backbone interact. energy: -0.610 local terms energy: -126.540374 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -803.003435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.003435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.003435 (E_RNA) where: Base-Base interactions energy: -565.505 where: short stacking energy: -244.199 Base-Backbone interact. energy: -0.456 local terms energy: -237.043078 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -66.779 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: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -767.276734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.276734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.276734 (E_RNA) where: Base-Base interactions energy: -551.395 where: short stacking energy: -214.801 Base-Backbone interact. energy: 0.091 local terms energy: -215.972456 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -62.899 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: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -723.496857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.496857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.496857 (E_RNA) where: Base-Base interactions energy: -515.130 where: short stacking energy: -209.624 Base-Backbone interact. energy: -0.390 local terms energy: -207.976546 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -58.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -694.229551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.229551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.229551 (E_RNA) where: Base-Base interactions energy: -495.795 where: short stacking energy: -201.919 Base-Backbone interact. energy: 0.496 local terms energy: -198.930565 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -669.575962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.575962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.575962 (E_RNA) where: Base-Base interactions energy: -473.437 where: short stacking energy: -189.058 Base-Backbone interact. energy: -0.511 local terms energy: -195.628402 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -626.452489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.452489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.452489 (E_RNA) where: Base-Base interactions energy: -435.450 where: short stacking energy: -175.425 Base-Backbone interact. energy: -0.302 local terms energy: -190.700635 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -576.419010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.419010 (E_RNA) where: Base-Base interactions energy: -393.065 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.877 local terms energy: -182.476427 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -474.965268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.965268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.965268 (E_RNA) where: Base-Base interactions energy: -314.969 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.426 local terms energy: -159.569792 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -446.525969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.525969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.525969 (E_RNA) where: Base-Base interactions energy: -294.124 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.085 local terms energy: -152.317086 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -294.151424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.151424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.151424 (E_RNA) where: Base-Base interactions energy: -168.520 where: short stacking energy: -79.723 Base-Backbone interact. energy: 1.483 local terms energy: -127.114291 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -5.320 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: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -796.812959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.812959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.812959 (E_RNA) where: Base-Base interactions energy: -564.864 where: short stacking energy: -244.708 Base-Backbone interact. energy: 0.214 local terms energy: -232.162691 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -69.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -762.249198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.249198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.249198 (E_RNA) where: Base-Base interactions energy: -561.066 where: short stacking energy: -218.733 Base-Backbone interact. energy: -0.498 local terms energy: -200.685046 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -53.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -743.190065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.190065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.190065 (E_RNA) where: Base-Base interactions energy: -537.297 where: short stacking energy: -214.547 Base-Backbone interact. energy: -1.625 local terms energy: -204.268282 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -56.950 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -666.451111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.451111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.451111 (E_RNA) where: Base-Base interactions energy: -476.596 where: short stacking energy: -202.090 Base-Backbone interact. energy: 0.087 local terms energy: -189.942610 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -686.562146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.562146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.562146 (E_RNA) where: Base-Base interactions energy: -482.132 where: short stacking energy: -207.223 Base-Backbone interact. energy: -0.923 local terms energy: -203.506430 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -55.107 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -586.790995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.790995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.790995 (E_RNA) where: Base-Base interactions energy: -414.715 where: short stacking energy: -177.234 Base-Backbone interact. energy: -0.312 local terms energy: -171.764380 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -48.057 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: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -617.955765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.955765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.955765 (E_RNA) where: Base-Base interactions energy: -434.399 where: short stacking energy: -183.944 Base-Backbone interact. energy: 0.752 local terms energy: -184.308433 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -46.652 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: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -526.024922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.024922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.024922 (E_RNA) where: Base-Base interactions energy: -359.194 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.330 local terms energy: -166.500859 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -477.379464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.379464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.379464 (E_RNA) where: Base-Base interactions energy: -334.779 where: short stacking energy: -149.458 Base-Backbone interact. energy: 0.373 local terms energy: -142.972880 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.245 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: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -322.033729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.033729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.033729 (E_RNA) where: Base-Base interactions energy: -190.688 where: short stacking energy: -106.100 Base-Backbone interact. energy: -1.915 local terms energy: -129.429922 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -18.033 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: 220 Temperature: 0.900000 Total energy: -788.856016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.856016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.856016 (E_RNA) where: Base-Base interactions energy: -553.045 where: short stacking energy: -249.384 Base-Backbone interact. energy: -1.372 local terms energy: -234.439307 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -69.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -761.063262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.063262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.063262 (E_RNA) where: Base-Base interactions energy: -548.193 where: short stacking energy: -224.021 Base-Backbone interact. energy: -0.407 local terms energy: -212.464185 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -62.661 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -706.213488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.213488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.213488 (E_RNA) where: Base-Base interactions energy: -510.368 where: short stacking energy: -215.722 Base-Backbone interact. energy: -0.734 local terms energy: -195.111526 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -679.983286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.983286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.983286 (E_RNA) where: Base-Base interactions energy: -485.775 where: short stacking energy: -208.570 Base-Backbone interact. energy: -2.309 local terms energy: -191.898961 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -687.839424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.839424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.839424 (E_RNA) where: Base-Base interactions energy: -478.606 where: short stacking energy: -195.216 Base-Backbone interact. energy: 0.667 local terms energy: -209.900285 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -59.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -553.536134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.536134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.536134 (E_RNA) where: Base-Base interactions energy: -375.715 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.283 local terms energy: -177.538383 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -598.673714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.673714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.673714 (E_RNA) where: Base-Base interactions energy: -431.824 where: short stacking energy: -176.595 Base-Backbone interact. energy: -0.375 local terms energy: -166.474725 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -40.260 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: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -460.699208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.699208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.699208 (E_RNA) where: Base-Base interactions energy: -295.065 where: short stacking energy: -121.134 Base-Backbone interact. energy: -2.294 local terms energy: -163.340683 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -481.066189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.066189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.066189 (E_RNA) where: Base-Base interactions energy: -332.085 where: short stacking energy: -152.391 Base-Backbone interact. energy: -1.245 local terms energy: -147.736742 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -318.586539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.586539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.586539 (E_RNA) where: Base-Base interactions energy: -193.969 where: short stacking energy: -89.809 Base-Backbone interact. energy: 0.012 local terms energy: -124.629452 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -15.978 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -792.311394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.311394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.311394 (E_RNA) where: Base-Base interactions energy: -559.666 where: short stacking energy: -238.030 Base-Backbone interact. energy: -0.314 local terms energy: -232.332245 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -66.850 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: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -766.186392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.186392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.186392 (E_RNA) where: Base-Base interactions energy: -542.842 where: short stacking energy: -216.030 Base-Backbone interact. energy: -0.192 local terms energy: -223.152827 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -60.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -721.013730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.013730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.013730 (E_RNA) where: Base-Base interactions energy: -507.254 where: short stacking energy: -217.911 Base-Backbone interact. energy: -0.544 local terms energy: -213.215281 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -700.360639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.360639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.360639 (E_RNA) where: Base-Base interactions energy: -501.004 where: short stacking energy: -220.364 Base-Backbone interact. energy: 0.264 local terms energy: -199.620626 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -59.337 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: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -679.451209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.451209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.451209 (E_RNA) where: Base-Base interactions energy: -501.501 where: short stacking energy: -194.403 Base-Backbone interact. energy: -0.154 local terms energy: -177.796252 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -55.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -640.835133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.835133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.835133 (E_RNA) where: Base-Base interactions energy: -452.427 where: short stacking energy: -192.580 Base-Backbone interact. energy: -0.904 local terms energy: -187.504308 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -51.320 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -535.062249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.062249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.062249 (E_RNA) where: Base-Base interactions energy: -369.448 where: short stacking energy: -156.190 Base-Backbone interact. energy: 0.311 local terms energy: -165.924878 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -502.666602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.666602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.666602 (E_RNA) where: Base-Base interactions energy: -339.884 where: short stacking energy: -139.823 Base-Backbone interact. energy: 0.397 local terms energy: -163.179423 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -449.403809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.403809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.403809 (E_RNA) where: Base-Base interactions energy: -290.534 where: short stacking energy: -126.978 Base-Backbone interact. energy: -1.993 local terms energy: -156.876952 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -315.928823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.928823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.928823 (E_RNA) where: Base-Base interactions energy: -186.426 where: short stacking energy: -87.645 Base-Backbone interact. energy: -1.782 local terms energy: -127.720324 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -769.705538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.705538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.705538 (E_RNA) where: Base-Base interactions energy: -547.020 where: short stacking energy: -228.449 Base-Backbone interact. energy: -0.720 local terms energy: -221.966001 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -64.748 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -779.655637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.655637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.655637 (E_RNA) where: Base-Base interactions energy: -546.260 where: short stacking energy: -234.129 Base-Backbone interact. energy: -0.932 local terms energy: -232.463222 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -65.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -734.013997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.013997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.013997 (E_RNA) where: Base-Base interactions energy: -520.568 where: short stacking energy: -212.958 Base-Backbone interact. energy: -0.836 local terms energy: -212.610421 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -57.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -694.580195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.580195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.580195 (E_RNA) where: Base-Base interactions energy: -486.441 where: short stacking energy: -201.683 Base-Backbone interact. energy: -0.216 local terms energy: -207.922229 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -52.623 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: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -670.751595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.751595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.751595 (E_RNA) where: Base-Base interactions energy: -474.215 where: short stacking energy: -196.897 Base-Backbone interact. energy: -1.482 local terms energy: -195.054734 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -53.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -615.257794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.257794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.257794 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -187.531 Base-Backbone interact. energy: -0.509 local terms energy: -194.785282 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -53.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -493.349388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.349388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.349388 (E_RNA) where: Base-Base interactions energy: -336.825 where: short stacking energy: -148.970 Base-Backbone interact. energy: -1.126 local terms energy: -155.398320 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -509.057213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.057213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.057213 (E_RNA) where: Base-Base interactions energy: -362.252 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.660 local terms energy: -146.145431 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -426.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.816889 (E_RNA) where: Base-Base interactions energy: -283.744 where: short stacking energy: -135.013 Base-Backbone interact. energy: -0.595 local terms energy: -142.477821 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -326.956817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.956817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.956817 (E_RNA) where: Base-Base interactions energy: -215.346 where: short stacking energy: -99.680 Base-Backbone interact. energy: 0.825 local terms energy: -112.435617 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -10.283 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: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -762.911106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.911106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.911106 (E_RNA) where: Base-Base interactions energy: -552.392 where: short stacking energy: -220.033 Base-Backbone interact. energy: -0.413 local terms energy: -210.105204 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -56.305 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: 223 Temperature: 0.950000 Total energy: -756.491380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.491380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.491380 (E_RNA) where: Base-Base interactions energy: -530.624 where: short stacking energy: -240.865 Base-Backbone interact. energy: -0.168 local terms energy: -225.699766 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -63.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -723.356137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.356137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.356137 (E_RNA) where: Base-Base interactions energy: -515.791 where: short stacking energy: -218.373 Base-Backbone interact. energy: -0.668 local terms energy: -206.897569 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -56.444 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: 223 Temperature: 1.050000 Total energy: -704.894053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.894053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.894053 (E_RNA) where: Base-Base interactions energy: -519.422 where: short stacking energy: -208.232 Base-Backbone interact. energy: -0.686 local terms energy: -184.786409 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -59.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -681.419197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.419197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.419197 (E_RNA) where: Base-Base interactions energy: -483.257 where: short stacking energy: -193.939 Base-Backbone interact. energy: 0.786 local terms energy: -198.948697 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -55.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -616.522902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.522902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.522902 (E_RNA) where: Base-Base interactions energy: -443.581 where: short stacking energy: -194.039 Base-Backbone interact. energy: -1.330 local terms energy: -171.612172 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -488.816682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.816682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.816682 (E_RNA) where: Base-Base interactions energy: -327.808 where: short stacking energy: -140.458 Base-Backbone interact. energy: -0.669 local terms energy: -160.339961 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -23.064 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: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -438.445988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.445988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.445988 (E_RNA) where: Base-Base interactions energy: -294.797 where: short stacking energy: -148.798 Base-Backbone interact. energy: -0.549 local terms energy: -143.100663 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -509.832755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.832755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.832755 (E_RNA) where: Base-Base interactions energy: -341.538 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.754 local terms energy: -167.540751 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -36.969 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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -314.187746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.187746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.187746 (E_RNA) where: Base-Base interactions energy: -166.983 where: short stacking energy: -70.035 Base-Backbone interact. energy: 0.538 local terms energy: -147.742851 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -786.866204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.866204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.866204 (E_RNA) where: Base-Base interactions energy: -551.349 where: short stacking energy: -222.632 Base-Backbone interact. energy: -0.790 local terms energy: -234.727208 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -63.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -752.626868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.626868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.626868 (E_RNA) where: Base-Base interactions energy: -535.626 where: short stacking energy: -222.604 Base-Backbone interact. energy: -1.472 local terms energy: -215.529326 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -60.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -727.197250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.197250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.197250 (E_RNA) where: Base-Base interactions energy: -506.566 where: short stacking energy: -215.198 Base-Backbone interact. energy: -0.139 local terms energy: -220.492329 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -55.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -704.436026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.436026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.436026 (E_RNA) where: Base-Base interactions energy: -508.577 where: short stacking energy: -201.901 Base-Backbone interact. energy: -0.735 local terms energy: -195.123780 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -57.934 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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -638.739458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.739458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.739458 (E_RNA) where: Base-Base interactions energy: -457.363 where: short stacking energy: -197.833 Base-Backbone interact. energy: -1.192 local terms energy: -180.184982 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -678.596175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.596175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.596175 (E_RNA) where: Base-Base interactions energy: -478.268 where: short stacking energy: -193.743 Base-Backbone interact. energy: -1.572 local terms energy: -198.756619 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -58.053 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: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -494.351859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.351859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.351859 (E_RNA) where: Base-Base interactions energy: -326.164 where: short stacking energy: -133.276 Base-Backbone interact. energy: -1.406 local terms energy: -166.781585 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -23.787 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: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -484.566589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.566589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.566589 (E_RNA) where: Base-Base interactions energy: -335.270 where: short stacking energy: -160.732 Base-Backbone interact. energy: 0.560 local terms energy: -149.855834 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -505.478591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.478591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.478591 (E_RNA) where: Base-Base interactions energy: -353.674 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.594 local terms energy: -151.211279 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -272.527511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.527511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.527511 (E_RNA) where: Base-Base interactions energy: -145.987 where: short stacking energy: -77.764 Base-Backbone interact. energy: 0.597 local terms energy: -127.137624 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -19.367 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: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -777.757317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.757317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.757317 (E_RNA) where: Base-Base interactions energy: -552.535 where: short stacking energy: -242.798 Base-Backbone interact. energy: -0.724 local terms energy: -224.498404 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -61.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -717.201605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.201605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.201605 (E_RNA) where: Base-Base interactions energy: -512.283 where: short stacking energy: -216.313 Base-Backbone interact. energy: 0.319 local terms energy: -205.237935 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -55.765 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: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -733.251919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.251919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.251919 (E_RNA) where: Base-Base interactions energy: -522.462 where: short stacking energy: -206.883 Base-Backbone interact. energy: -0.462 local terms energy: -210.328009 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -62.478 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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -710.939536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.939536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.939536 (E_RNA) where: Base-Base interactions energy: -501.085 where: short stacking energy: -212.253 Base-Backbone interact. energy: -1.082 local terms energy: -208.772518 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -55.790 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: 225 Temperature: 1.100000 Total energy: -637.818905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.818905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.818905 (E_RNA) where: Base-Base interactions energy: -455.718 where: short stacking energy: -179.222 Base-Backbone interact. energy: -0.638 local terms energy: -181.463054 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -40.234 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: 225 Temperature: 1.150000 Total energy: -675.324896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.324896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.324896 (E_RNA) where: Base-Base interactions energy: -466.949 where: short stacking energy: -202.025 Base-Backbone interact. energy: -0.727 local terms energy: -207.649142 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -50.617 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: 225 Temperature: 1.200000 Total energy: -541.893633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.893633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.893633 (E_RNA) where: Base-Base interactions energy: -373.370 where: short stacking energy: -148.194 Base-Backbone interact. energy: -0.897 local terms energy: -167.626238 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -521.253423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.253423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.253423 (E_RNA) where: Base-Base interactions energy: -346.965 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.634 local terms energy: -173.653646 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -37.930 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: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -451.506173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.506173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.506173 (E_RNA) where: Base-Base interactions energy: -292.766 where: short stacking energy: -129.539 Base-Backbone interact. energy: -0.197 local terms energy: -158.542835 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -30.535 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -293.367612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.367612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.367612 (E_RNA) where: Base-Base interactions energy: -184.688 where: short stacking energy: -98.515 Base-Backbone interact. energy: -0.417 local terms energy: -108.262599 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -784.730173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.730173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.730173 (E_RNA) where: Base-Base interactions energy: -559.595 where: short stacking energy: -235.021 Base-Backbone interact. energy: -0.117 local terms energy: -225.018551 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -67.646 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: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -707.725236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.725236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.725236 (E_RNA) where: Base-Base interactions energy: -500.845 where: short stacking energy: -216.522 Base-Backbone interact. energy: -0.766 local terms energy: -206.114128 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -746.438432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.438432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.438432 (E_RNA) where: Base-Base interactions energy: -532.390 where: short stacking energy: -222.324 Base-Backbone interact. energy: -1.568 local terms energy: -212.480908 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -62.596 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: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -696.801390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.801390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.801390 (E_RNA) where: Base-Base interactions energy: -496.171 where: short stacking energy: -195.628 Base-Backbone interact. energy: -0.695 local terms energy: -199.935198 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -52.395 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: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -677.599105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.599105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.599105 (E_RNA) where: Base-Base interactions energy: -479.414 where: short stacking energy: -208.356 Base-Backbone interact. energy: -0.913 local terms energy: -197.271796 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -633.214759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.214759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.214759 (E_RNA) where: Base-Base interactions energy: -439.092 where: short stacking energy: -181.093 Base-Backbone interact. energy: -0.327 local terms energy: -193.795258 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -541.966143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.966143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.966143 (E_RNA) where: Base-Base interactions energy: -394.601 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.966 local terms energy: -146.398933 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -522.872950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.872950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.872950 (E_RNA) where: Base-Base interactions energy: -367.969 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.979 local terms energy: -153.925145 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -378.626279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.626279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.626279 (E_RNA) where: Base-Base interactions energy: -241.643 where: short stacking energy: -115.023 Base-Backbone interact. energy: -0.338 local terms energy: -136.646004 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -431.021744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.021744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.021744 (E_RNA) where: Base-Base interactions energy: -285.626 where: short stacking energy: -137.129 Base-Backbone interact. energy: -0.315 local terms energy: -145.081329 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -21.662 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: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -787.932373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.932373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.932373 (E_RNA) where: Base-Base interactions energy: -555.479 where: short stacking energy: -237.267 Base-Backbone interact. energy: 0.791 local terms energy: -233.244545 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -67.084 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: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -775.205763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.205763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.205763 (E_RNA) where: Base-Base interactions energy: -557.758 where: short stacking energy: -229.107 Base-Backbone interact. energy: -0.254 local terms energy: -217.194546 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -68.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -704.293427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.293427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.293427 (E_RNA) where: Base-Base interactions energy: -495.574 where: short stacking energy: -210.719 Base-Backbone interact. energy: 2.511 local terms energy: -211.230311 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -61.271 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: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -667.743964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.743964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.743964 (E_RNA) where: Base-Base interactions energy: -468.499 where: short stacking energy: -202.625 Base-Backbone interact. energy: -1.613 local terms energy: -197.632370 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -51.396 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: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -693.933130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.933130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.933130 (E_RNA) where: Base-Base interactions energy: -480.861 where: short stacking energy: -191.115 Base-Backbone interact. energy: -0.226 local terms energy: -212.845798 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -54.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -615.819518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.819518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.819518 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -180.528 Base-Backbone interact. energy: -0.068 local terms energy: -189.449846 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -565.329049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.329049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.329049 (E_RNA) where: Base-Base interactions energy: -407.246 where: short stacking energy: -174.489 Base-Backbone interact. energy: 1.065 local terms energy: -159.148323 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -521.858126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.858126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.858126 (E_RNA) where: Base-Base interactions energy: -347.554 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.523 local terms energy: -173.781847 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -383.281604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.281604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.281604 (E_RNA) where: Base-Base interactions energy: -229.808 where: short stacking energy: -116.136 Base-Backbone interact. energy: 0.042 local terms energy: -153.516024 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -22.627 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: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -392.055409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.055409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.055409 (E_RNA) where: Base-Base interactions energy: -264.384 where: short stacking energy: -126.825 Base-Backbone interact. energy: -0.356 local terms energy: -127.315141 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -11.283 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: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -771.744779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.744779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.744779 (E_RNA) where: Base-Base interactions energy: -536.717 where: short stacking energy: -219.476 Base-Backbone interact. energy: -0.398 local terms energy: -234.629382 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -62.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -769.854500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.854500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.854500 (E_RNA) where: Base-Base interactions energy: -546.218 where: short stacking energy: -228.359 Base-Backbone interact. energy: -0.381 local terms energy: -223.255163 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -68.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -706.956117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.956117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.956117 (E_RNA) where: Base-Base interactions energy: -496.099 where: short stacking energy: -207.461 Base-Backbone interact. energy: -0.508 local terms energy: -210.349095 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -684.849929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.849929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.849929 (E_RNA) where: Base-Base interactions energy: -495.294 where: short stacking energy: -209.674 Base-Backbone interact. energy: -0.994 local terms energy: -188.562042 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -53.141 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -676.285271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.285271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.285271 (E_RNA) where: Base-Base interactions energy: -487.168 where: short stacking energy: -187.297 Base-Backbone interact. energy: 3.334 local terms energy: -192.450927 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -626.196621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.196621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.196621 (E_RNA) where: Base-Base interactions energy: -438.745 where: short stacking energy: -189.587 Base-Backbone interact. energy: -0.475 local terms energy: -186.976581 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -46.782 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: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -541.120448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.120448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120448 (E_RNA) where: Base-Base interactions energy: -386.736 where: short stacking energy: -161.333 Base-Backbone interact. energy: 1.117 local terms energy: -155.502235 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -526.177401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.177401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.177401 (E_RNA) where: Base-Base interactions energy: -361.666 where: short stacking energy: -148.752 Base-Backbone interact. energy: -0.078 local terms energy: -164.432789 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -424.137104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.137104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.137104 (E_RNA) where: Base-Base interactions energy: -272.011 where: short stacking energy: -148.751 Base-Backbone interact. energy: -0.076 local terms energy: -152.050181 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -32.517 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: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -276.462353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.462353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.462353 (E_RNA) where: Base-Base interactions energy: -152.455 where: short stacking energy: -101.598 Base-Backbone interact. energy: -0.296 local terms energy: -123.711671 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -776.534689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.534689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.534689 (E_RNA) where: Base-Base interactions energy: -568.986 where: short stacking energy: -232.269 Base-Backbone interact. energy: -0.233 local terms energy: -207.315686 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -59.231 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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -762.449287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.449287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.449287 (E_RNA) where: Base-Base interactions energy: -544.120 where: short stacking energy: -226.626 Base-Backbone interact. energy: -0.374 local terms energy: -217.955860 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -67.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -706.224691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.224691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.224691 (E_RNA) where: Base-Base interactions energy: -488.131 where: short stacking energy: -203.158 Base-Backbone interact. energy: -2.084 local terms energy: -216.010094 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -59.113 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: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -694.606169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.606169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.606169 (E_RNA) where: Base-Base interactions energy: -496.007 where: short stacking energy: -219.951 Base-Backbone interact. energy: -0.930 local terms energy: -197.668708 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -61.396 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: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -695.601885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.601885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.601885 (E_RNA) where: Base-Base interactions energy: -481.871 where: short stacking energy: -201.217 Base-Backbone interact. energy: -0.642 local terms energy: -213.089183 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -52.213 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -640.876090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.876090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.876090 (E_RNA) where: Base-Base interactions energy: -445.683 where: short stacking energy: -185.039 Base-Backbone interact. energy: -0.893 local terms energy: -194.299570 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -541.760181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.760181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.760181 (E_RNA) where: Base-Base interactions energy: -377.014 where: short stacking energy: -153.625 Base-Backbone interact. energy: -1.033 local terms energy: -163.712812 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -442.809507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.809507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.809507 (E_RNA) where: Base-Base interactions energy: -276.580 where: short stacking energy: -130.655 Base-Backbone interact. energy: -0.779 local terms energy: -165.451162 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -32.471 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: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -509.167513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.167513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.167513 (E_RNA) where: Base-Base interactions energy: -359.700 where: short stacking energy: -152.302 Base-Backbone interact. energy: 0.189 local terms energy: -149.657002 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -277.897711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.897711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.897711 (E_RNA) where: Base-Base interactions energy: -159.315 where: short stacking energy: -86.056 Base-Backbone interact. energy: 0.994 local terms energy: -119.576846 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -21.165 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -783.082393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.082393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.082393 (E_RNA) where: Base-Base interactions energy: -558.912 where: short stacking energy: -235.372 Base-Backbone interact. energy: -0.616 local terms energy: -223.554656 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -754.690199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.690199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.690199 (E_RNA) where: Base-Base interactions energy: -549.681 where: short stacking energy: -230.058 Base-Backbone interact. energy: -0.220 local terms energy: -204.789289 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -61.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -685.212406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.212406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.212406 (E_RNA) where: Base-Base interactions energy: -489.371 where: short stacking energy: -199.206 Base-Backbone interact. energy: 2.820 local terms energy: -198.660673 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -665.621593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.621593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.621593 (E_RNA) where: Base-Base interactions energy: -460.977 where: short stacking energy: -189.853 Base-Backbone interact. energy: -2.152 local terms energy: -202.492887 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -52.744 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: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -686.199204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.199204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.199204 (E_RNA) where: Base-Base interactions energy: -495.496 where: short stacking energy: -205.739 Base-Backbone interact. energy: 2.040 local terms energy: -192.743551 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -614.444598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.444598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.444598 (E_RNA) where: Base-Base interactions energy: -433.675 where: short stacking energy: -196.135 Base-Backbone interact. energy: -0.553 local terms energy: -180.216901 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.344 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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -535.043121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.043121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.043121 (E_RNA) where: Base-Base interactions energy: -373.877 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.868 local terms energy: -160.298098 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -24.403 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: 230 Temperature: 1.250000 Total energy: -447.811183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.811183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.811183 (E_RNA) where: Base-Base interactions energy: -292.328 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.209 local terms energy: -155.274181 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -506.834653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.834653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.834653 (E_RNA) where: Base-Base interactions energy: -345.483 where: short stacking energy: -137.484 Base-Backbone interact. energy: -0.662 local terms energy: -160.689335 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -37.274 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: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -283.418397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.418397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.418397 (E_RNA) where: Base-Base interactions energy: -173.636 where: short stacking energy: -67.373 Base-Backbone interact. energy: -0.396 local terms energy: -109.386207 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: 1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -774.669187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.669187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.669187 (E_RNA) where: Base-Base interactions energy: -558.461 where: short stacking energy: -231.173 Base-Backbone interact. energy: -1.121 local terms energy: -215.086489 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -761.021994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.021994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.021994 (E_RNA) where: Base-Base interactions energy: -546.477 where: short stacking energy: -224.662 Base-Backbone interact. energy: -0.965 local terms energy: -213.579259 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -67.213 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: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -710.746794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.746794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.746794 (E_RNA) where: Base-Base interactions energy: -503.881 where: short stacking energy: -220.365 Base-Backbone interact. energy: -0.230 local terms energy: -206.635697 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -50.650 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: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -678.359462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.359462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.359462 (E_RNA) where: Base-Base interactions energy: -481.631 where: short stacking energy: -201.926 Base-Backbone interact. energy: -1.434 local terms energy: -195.293837 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.815 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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -666.559677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.559677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.559677 (E_RNA) where: Base-Base interactions energy: -478.764 where: short stacking energy: -204.829 Base-Backbone interact. energy: 2.693 local terms energy: -190.489177 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -54.175 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: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -610.902342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.902342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.902342 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -191.236 Base-Backbone interact. energy: -1.201 local terms energy: -170.371337 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -49.306 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: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -505.883741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.883741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.883741 (E_RNA) where: Base-Base interactions energy: -364.344 where: short stacking energy: -140.065 Base-Backbone interact. energy: -3.043 local terms energy: -138.496228 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -13.208 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: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -527.965685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.965685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.965685 (E_RNA) where: Base-Base interactions energy: -375.528 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.317 local terms energy: -152.120361 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -20.030 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: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -439.827689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.827689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.827689 (E_RNA) where: Base-Base interactions energy: -287.518 where: short stacking energy: -127.901 Base-Backbone interact. energy: -0.263 local terms energy: -152.047160 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -25.306 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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -322.771938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.771938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.771938 (E_RNA) where: Base-Base interactions energy: -199.161 where: short stacking energy: -112.588 Base-Backbone interact. energy: -0.766 local terms energy: -122.845278 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -20.582 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: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -787.230694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.230694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.230694 (E_RNA) where: Base-Base interactions energy: -554.647 where: short stacking energy: -243.496 Base-Backbone interact. energy: -0.465 local terms energy: -232.118882 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -67.660 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -757.127769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.127769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.127769 (E_RNA) where: Base-Base interactions energy: -541.941 where: short stacking energy: -218.463 Base-Backbone interact. energy: -0.372 local terms energy: -214.814773 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -59.513 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: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -701.032414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.032414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.032414 (E_RNA) where: Base-Base interactions energy: -499.254 where: short stacking energy: -213.214 Base-Backbone interact. energy: -1.331 local terms energy: -200.447283 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -699.291308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.291308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.291308 (E_RNA) where: Base-Base interactions energy: -489.459 where: short stacking energy: -205.746 Base-Backbone interact. energy: -1.960 local terms energy: -207.872305 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -640.481846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.481846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.481846 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -184.398 Base-Backbone interact. energy: -1.415 local terms energy: -197.585638 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -660.196119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.196119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.196119 (E_RNA) where: Base-Base interactions energy: -482.283 where: short stacking energy: -193.643 Base-Backbone interact. energy: -1.580 local terms energy: -176.332662 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -53.588 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: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -515.294533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.294533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.294533 (E_RNA) where: Base-Base interactions energy: -337.707 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.787 local terms energy: -176.800598 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -480.657958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.657958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.657958 (E_RNA) where: Base-Base interactions energy: -335.149 where: short stacking energy: -138.264 Base-Backbone interact. energy: -0.968 local terms energy: -144.540849 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -458.078946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.078946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.078946 (E_RNA) where: Base-Base interactions energy: -312.189 where: short stacking energy: -160.574 Base-Backbone interact. energy: -1.060 local terms energy: -144.829948 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -13.945 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: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -313.066258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.066258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.066258 (E_RNA) where: Base-Base interactions energy: -194.395 where: short stacking energy: -100.852 Base-Backbone interact. energy: -1.396 local terms energy: -117.275276 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -13.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -787.973140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.973140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.973140 (E_RNA) where: Base-Base interactions energy: -552.917 where: short stacking energy: -244.418 Base-Backbone interact. energy: -0.894 local terms energy: -234.162223 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -758.986084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.986084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.986084 (E_RNA) where: Base-Base interactions energy: -535.749 where: short stacking energy: -213.544 Base-Backbone interact. energy: -0.936 local terms energy: -222.301446 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -62.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -712.374777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.374777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.374777 (E_RNA) where: Base-Base interactions energy: -515.694 where: short stacking energy: -217.603 Base-Backbone interact. energy: -0.953 local terms energy: -195.727017 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -661.518945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.518945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.518945 (E_RNA) where: Base-Base interactions energy: -473.496 where: short stacking energy: -192.732 Base-Backbone interact. energy: 1.306 local terms energy: -189.329151 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -49.792 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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -672.237591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.237591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.237591 (E_RNA) where: Base-Base interactions energy: -481.332 where: short stacking energy: -197.963 Base-Backbone interact. energy: 3.233 local terms energy: -194.138718 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -54.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -657.393744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.393744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.393744 (E_RNA) where: Base-Base interactions energy: -468.879 where: short stacking energy: -198.616 Base-Backbone interact. energy: -0.035 local terms energy: -188.480532 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -52.123 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: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -548.882072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.882072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.882072 (E_RNA) where: Base-Base interactions energy: -386.354 where: short stacking energy: -167.372 Base-Backbone interact. energy: 0.841 local terms energy: -163.368406 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -500.656286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.656286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.656286 (E_RNA) where: Base-Base interactions energy: -348.004 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.393 local terms energy: -152.258904 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -403.355152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.355152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.355152 (E_RNA) where: Base-Base interactions energy: -268.989 where: short stacking energy: -125.493 Base-Backbone interact. energy: -0.411 local terms energy: -133.955839 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -24.812 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: 233 Temperature: 1.350000 Total energy: -325.792216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.792216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.792216 (E_RNA) where: Base-Base interactions energy: -189.246 where: short stacking energy: -80.777 Base-Backbone interact. energy: 1.445 local terms energy: -137.991630 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -784.168749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.168749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.168749 (E_RNA) where: Base-Base interactions energy: -558.209 where: short stacking energy: -238.436 Base-Backbone interact. energy: -0.791 local terms energy: -225.168193 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -67.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -755.155447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.155447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.155447 (E_RNA) where: Base-Base interactions energy: -534.705 where: short stacking energy: -235.278 Base-Backbone interact. energy: -0.546 local terms energy: -219.905024 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -66.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -690.728425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.728425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.728425 (E_RNA) where: Base-Base interactions energy: -478.177 where: short stacking energy: -219.994 Base-Backbone interact. energy: -0.529 local terms energy: -212.023088 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -674.692248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.692248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.692248 (E_RNA) where: Base-Base interactions energy: -476.372 where: short stacking energy: -205.492 Base-Backbone interact. energy: -0.778 local terms energy: -197.541773 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -658.821002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.821002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.821002 (E_RNA) where: Base-Base interactions energy: -473.247 where: short stacking energy: -187.511 Base-Backbone interact. energy: 0.016 local terms energy: -185.589913 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -49.960 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: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -657.764548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.764548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.764548 (E_RNA) where: Base-Base interactions energy: -483.450 where: short stacking energy: -198.705 Base-Backbone interact. energy: -1.278 local terms energy: -173.036352 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -518.996948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.996948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.996948 (E_RNA) where: Base-Base interactions energy: -354.772 where: short stacking energy: -153.533 Base-Backbone interact. energy: 0.433 local terms energy: -164.657961 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -512.014839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.014839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.014839 (E_RNA) where: Base-Base interactions energy: -354.630 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.577 local terms energy: -156.807935 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -33.488 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: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -413.061014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.061014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.061014 (E_RNA) where: Base-Base interactions energy: -277.135 where: short stacking energy: -132.465 Base-Backbone interact. energy: -0.600 local terms energy: -135.325506 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -349.175236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.175236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.175236 (E_RNA) where: Base-Base interactions energy: -237.723 where: short stacking energy: -102.605 Base-Backbone interact. energy: 1.759 local terms energy: -113.211344 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -10.307 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: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -786.390200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.390200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.390200 (E_RNA) where: Base-Base interactions energy: -551.188 where: short stacking energy: -244.355 Base-Backbone interact. energy: -0.244 local terms energy: -234.958414 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -67.239 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: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -757.008231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.008231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.008231 (E_RNA) where: Base-Base interactions energy: -535.591 where: short stacking energy: -222.974 Base-Backbone interact. energy: -0.233 local terms energy: -221.184585 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -65.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -680.865936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.865936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.865936 (E_RNA) where: Base-Base interactions energy: -473.864 where: short stacking energy: -210.878 Base-Backbone interact. energy: -0.922 local terms energy: -206.079675 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -682.565042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.565042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.565042 (E_RNA) where: Base-Base interactions energy: -490.578 where: short stacking energy: -202.201 Base-Backbone interact. energy: -1.268 local terms energy: -190.719162 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -57.069 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -662.684239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.684239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.684239 (E_RNA) where: Base-Base interactions energy: -466.674 where: short stacking energy: -191.211 Base-Backbone interact. energy: -1.186 local terms energy: -194.824335 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -673.207614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.207614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.207614 (E_RNA) where: Base-Base interactions energy: -487.043 where: short stacking energy: -203.961 Base-Backbone interact. energy: -1.020 local terms energy: -185.145002 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -48.289 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: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -514.093143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.093143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.093143 (E_RNA) where: Base-Base interactions energy: -338.083 where: short stacking energy: -138.283 Base-Backbone interact. energy: -1.979 local terms energy: -174.030386 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -519.741492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.741492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.741492 (E_RNA) where: Base-Base interactions energy: -354.355 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.605 local terms energy: -164.781223 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -419.775729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.775729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.775729 (E_RNA) where: Base-Base interactions energy: -276.593 where: short stacking energy: -138.201 Base-Backbone interact. energy: -0.895 local terms energy: -142.287091 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -25.990 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: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -342.972976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.972976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.972976 (E_RNA) where: Base-Base interactions energy: -215.250 where: short stacking energy: -104.570 Base-Backbone interact. energy: 1.697 local terms energy: -129.419937 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -789.564595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.564595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.564595 (E_RNA) where: Base-Base interactions energy: -554.440 where: short stacking energy: -231.769 Base-Backbone interact. energy: -0.349 local terms energy: -234.775278 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -63.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -751.619061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.619061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.619061 (E_RNA) where: Base-Base interactions energy: -532.169 where: short stacking energy: -225.749 Base-Backbone interact. energy: -0.217 local terms energy: -219.232855 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -63.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -719.877698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.877698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.877698 (E_RNA) where: Base-Base interactions energy: -507.814 where: short stacking energy: -208.622 Base-Backbone interact. energy: -1.099 local terms energy: -210.965464 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -59.554 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: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -655.083668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.083668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.083668 (E_RNA) where: Base-Base interactions energy: -471.300 where: short stacking energy: -211.562 Base-Backbone interact. energy: -1.271 local terms energy: -182.513161 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -55.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -664.338828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.338828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.338828 (E_RNA) where: Base-Base interactions energy: -460.548 where: short stacking energy: -196.316 Base-Backbone interact. energy: -0.453 local terms energy: -203.337580 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -637.693868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.693868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.693868 (E_RNA) where: Base-Base interactions energy: -450.779 where: short stacking energy: -192.894 Base-Backbone interact. energy: -0.273 local terms energy: -186.641539 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -46.296 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: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -524.239428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.239428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.239428 (E_RNA) where: Base-Base interactions energy: -367.005 where: short stacking energy: -160.975 Base-Backbone interact. energy: 4.553 local terms energy: -161.787197 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -500.165727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.165727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.165727 (E_RNA) where: Base-Base interactions energy: -353.447 where: short stacking energy: -168.098 Base-Backbone interact. energy: -1.779 local terms energy: -144.939348 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -35.808 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: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -422.810111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.810111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.810111 (E_RNA) where: Base-Base interactions energy: -285.348 where: short stacking energy: -138.949 Base-Backbone interact. energy: -0.484 local terms energy: -136.978526 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -394.568562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.568562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.568562 (E_RNA) where: Base-Base interactions energy: -253.170 where: short stacking energy: -113.686 Base-Backbone interact. energy: -1.279 local terms energy: -140.119161 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -787.889537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.889537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.889537 (E_RNA) where: Base-Base interactions energy: -563.898 where: short stacking energy: -237.797 Base-Backbone interact. energy: -0.319 local terms energy: -223.672125 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -64.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -746.426759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.426759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.426759 (E_RNA) where: Base-Base interactions energy: -524.116 where: short stacking energy: -227.117 Base-Backbone interact. energy: -0.876 local terms energy: -221.435131 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -65.473 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: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -702.192728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.192728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.192728 (E_RNA) where: Base-Base interactions energy: -494.887 where: short stacking energy: -196.484 Base-Backbone interact. energy: 0.407 local terms energy: -207.712418 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -703.173258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.173258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.173258 (E_RNA) where: Base-Base interactions energy: -493.111 where: short stacking energy: -200.829 Base-Backbone interact. energy: -0.829 local terms energy: -209.233032 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -646.606426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.606426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.606426 (E_RNA) where: Base-Base interactions energy: -461.534 where: short stacking energy: -196.750 Base-Backbone interact. energy: -0.971 local terms energy: -184.100586 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -52.669 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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -627.159233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.159233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.159233 (E_RNA) where: Base-Base interactions energy: -432.388 where: short stacking energy: -176.153 Base-Backbone interact. energy: -1.055 local terms energy: -193.716072 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -518.302773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.302773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.302773 (E_RNA) where: Base-Base interactions energy: -354.864 where: short stacking energy: -151.126 Base-Backbone interact. energy: 0.614 local terms energy: -164.052783 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -492.835225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.835225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.835225 (E_RNA) where: Base-Base interactions energy: -327.616 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.391 local terms energy: -164.828555 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -32.079 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: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -466.312791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.312791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.312791 (E_RNA) where: Base-Base interactions energy: -294.829 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.229 local terms energy: -171.254457 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -343.553763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.553763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.553763 (E_RNA) where: Base-Base interactions energy: -204.512 where: short stacking energy: -85.913 Base-Backbone interact. energy: -0.686 local terms energy: -138.356641 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -791.672393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.672393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.672393 (E_RNA) where: Base-Base interactions energy: -571.693 where: short stacking energy: -245.224 Base-Backbone interact. energy: -1.486 local terms energy: -218.493889 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -751.221684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.221684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.221684 (E_RNA) where: Base-Base interactions energy: -543.929 where: short stacking energy: -220.909 Base-Backbone interact. energy: -1.567 local terms energy: -205.726373 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -62.738 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: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -695.892727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.892727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.892727 (E_RNA) where: Base-Base interactions energy: -498.069 where: short stacking energy: -209.889 Base-Backbone interact. energy: -1.512 local terms energy: -196.311682 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -710.245885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.245885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.245885 (E_RNA) where: Base-Base interactions energy: -507.781 where: short stacking energy: -202.218 Base-Backbone interact. energy: -1.817 local terms energy: -200.647169 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -660.443958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.443958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.443958 (E_RNA) where: Base-Base interactions energy: -461.311 where: short stacking energy: -185.136 Base-Backbone interact. energy: 0.563 local terms energy: -199.696201 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -614.440963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.440963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.440963 (E_RNA) where: Base-Base interactions energy: -429.585 where: short stacking energy: -197.693 Base-Backbone interact. energy: 0.549 local terms energy: -185.405013 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -543.273071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.273071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.273071 (E_RNA) where: Base-Base interactions energy: -367.336 where: short stacking energy: -159.778 Base-Backbone interact. energy: 0.145 local terms energy: -176.082817 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -517.602287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.602287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.602287 (E_RNA) where: Base-Base interactions energy: -350.533 where: short stacking energy: -147.363 Base-Backbone interact. energy: 3.301 local terms energy: -170.370494 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -437.698793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.698793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.698793 (E_RNA) where: Base-Base interactions energy: -304.476 where: short stacking energy: -145.400 Base-Backbone interact. energy: -1.513 local terms energy: -131.709359 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -19.123 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: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -337.609933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.609933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.609933 (E_RNA) where: Base-Base interactions energy: -211.232 where: short stacking energy: -107.003 Base-Backbone interact. energy: 4.169 local terms energy: -130.546227 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -794.825875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.825875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.825875 (E_RNA) where: Base-Base interactions energy: -560.312 where: short stacking energy: -235.744 Base-Backbone interact. energy: -0.341 local terms energy: -234.173522 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -754.224211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.224211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.224211 (E_RNA) where: Base-Base interactions energy: -519.872 where: short stacking energy: -217.607 Base-Backbone interact. energy: -0.012 local terms energy: -234.340908 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -66.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -690.993099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.993099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.993099 (E_RNA) where: Base-Base interactions energy: -478.512 where: short stacking energy: -205.428 Base-Backbone interact. energy: -0.162 local terms energy: -212.319290 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -712.348431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.348431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.348431 (E_RNA) where: Base-Base interactions energy: -503.993 where: short stacking energy: -209.828 Base-Backbone interact. energy: -3.591 local terms energy: -204.764355 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -53.007 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: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -694.501165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.501165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.501165 (E_RNA) where: Base-Base interactions energy: -495.359 where: short stacking energy: -203.635 Base-Backbone interact. energy: 3.311 local terms energy: -202.452591 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -590.688351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.688351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688351 (E_RNA) where: Base-Base interactions energy: -418.257 where: short stacking energy: -173.305 Base-Backbone interact. energy: 1.878 local terms energy: -174.309219 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -523.058786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.058786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.058786 (E_RNA) where: Base-Base interactions energy: -348.715 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.357 local terms energy: -173.987688 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -31.330 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: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -505.347645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.347645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.347645 (E_RNA) where: Base-Base interactions energy: -340.556 where: short stacking energy: -145.866 Base-Backbone interact. energy: -0.738 local terms energy: -164.053641 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -418.704311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.704311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.704311 (E_RNA) where: Base-Base interactions energy: -264.479 where: short stacking energy: -116.654 Base-Backbone interact. energy: -0.967 local terms energy: -153.258976 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -367.809514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.809514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.809514 (E_RNA) where: Base-Base interactions energy: -242.998 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.750 local terms energy: -124.060770 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -797.656557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.656557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.656557 (E_RNA) where: Base-Base interactions energy: -556.140 where: short stacking energy: -238.555 Base-Backbone interact. energy: 0.636 local terms energy: -242.152534 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -754.098807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.098807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.098807 (E_RNA) where: Base-Base interactions energy: -535.407 where: short stacking energy: -228.521 Base-Backbone interact. energy: -0.696 local terms energy: -217.995623 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -69.632 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: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -722.312448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.312448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.312448 (E_RNA) where: Base-Base interactions energy: -511.041 where: short stacking energy: -209.033 Base-Backbone interact. energy: -0.013 local terms energy: -211.258659 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -67.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -674.795542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.795542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.795542 (E_RNA) where: Base-Base interactions energy: -478.896 where: short stacking energy: -187.332 Base-Backbone interact. energy: -0.513 local terms energy: -195.386568 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -53.161 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: 240 Temperature: 1.100000 Total energy: -677.516401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.516401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.516401 (E_RNA) where: Base-Base interactions energy: -498.664 where: short stacking energy: -205.749 Base-Backbone interact. energy: 1.313 local terms energy: -180.165376 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -55.233 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: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -613.625074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.625074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.625074 (E_RNA) where: Base-Base interactions energy: -417.929 where: short stacking energy: -175.965 Base-Backbone interact. energy: -0.189 local terms energy: -195.507174 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -546.021291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.021291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.021291 (E_RNA) where: Base-Base interactions energy: -386.069 where: short stacking energy: -158.316 Base-Backbone interact. energy: -2.034 local terms energy: -157.918236 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -473.019650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.019650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.019650 (E_RNA) where: Base-Base interactions energy: -329.671 where: short stacking energy: -144.170 Base-Backbone interact. energy: -0.377 local terms energy: -142.971467 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -18.385 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: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -416.644098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.644098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.644098 (E_RNA) where: Base-Base interactions energy: -276.590 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.159 local terms energy: -139.894563 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -26.115 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -387.427550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.427550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.427550 (E_RNA) where: Base-Base interactions energy: -247.786 where: short stacking energy: -127.186 Base-Backbone interact. energy: 0.045 local terms energy: -139.686559 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -18.571 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: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -801.374923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.374923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.374923 (E_RNA) where: Base-Base interactions energy: -569.139 where: short stacking energy: -237.250 Base-Backbone interact. energy: -1.156 local terms energy: -231.080347 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -62.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -757.077630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.077630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.077630 (E_RNA) where: Base-Base interactions energy: -535.802 where: short stacking energy: -224.939 Base-Backbone interact. energy: -0.665 local terms energy: -220.610133 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -67.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -721.055719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.055719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.055719 (E_RNA) where: Base-Base interactions energy: -519.840 where: short stacking energy: -206.951 Base-Backbone interact. energy: -1.534 local terms energy: -199.681767 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -48.158 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: 241 Temperature: 1.050000 Total energy: -714.559352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.559352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.559352 (E_RNA) where: Base-Base interactions energy: -512.317 where: short stacking energy: -212.796 Base-Backbone interact. energy: -0.073 local terms energy: -202.168888 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -647.383616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.383616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.383616 (E_RNA) where: Base-Base interactions energy: -467.954 where: short stacking energy: -191.698 Base-Backbone interact. energy: -1.412 local terms energy: -178.018156 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -47.579 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: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -562.056993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.056993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.056993 (E_RNA) where: Base-Base interactions energy: -401.928 where: short stacking energy: -184.273 Base-Backbone interact. energy: 0.287 local terms energy: -160.415430 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -570.381371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.381371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381371 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -169.400 Base-Backbone interact. energy: -1.352 local terms energy: -165.089919 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -493.182759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.182759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.182759 (E_RNA) where: Base-Base interactions energy: -335.497 where: short stacking energy: -144.423 Base-Backbone interact. energy: 1.685 local terms energy: -159.370615 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -417.279238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.279238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.279238 (E_RNA) where: Base-Base interactions energy: -274.923 where: short stacking energy: -142.831 Base-Backbone interact. energy: -0.854 local terms energy: -141.502104 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -373.449332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.449332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.449332 (E_RNA) where: Base-Base interactions energy: -238.424 where: short stacking energy: -116.583 Base-Backbone interact. energy: 0.236 local terms energy: -135.261592 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -14.932 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: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -781.037363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.037363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.037363 (E_RNA) where: Base-Base interactions energy: -568.426 where: short stacking energy: -230.501 Base-Backbone interact. energy: -0.525 local terms energy: -212.085694 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -60.790 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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -762.126974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.126974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.126974 (E_RNA) where: Base-Base interactions energy: -544.247 where: short stacking energy: -232.940 Base-Backbone interact. energy: -0.324 local terms energy: -217.556107 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -714.575986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.575986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.575986 (E_RNA) where: Base-Base interactions energy: -507.551 where: short stacking energy: -208.492 Base-Backbone interact. energy: -0.821 local terms energy: -206.203472 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -720.362447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.362447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.362447 (E_RNA) where: Base-Base interactions energy: -517.985 where: short stacking energy: -215.298 Base-Backbone interact. energy: -0.763 local terms energy: -201.613583 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -57.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -634.997285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.997285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.997285 (E_RNA) where: Base-Base interactions energy: -446.350 where: short stacking energy: -182.359 Base-Backbone interact. energy: -0.472 local terms energy: -188.176110 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -585.634863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.634863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.634863 (E_RNA) where: Base-Base interactions energy: -389.752 where: short stacking energy: -174.755 Base-Backbone interact. energy: -0.533 local terms energy: -195.349772 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -45.797 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: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -583.565863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.565863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.565863 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -169.599 Base-Backbone interact. energy: 0.400 local terms energy: -184.688025 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -473.598613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.598613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.598613 (E_RNA) where: Base-Base interactions energy: -326.840 where: short stacking energy: -136.726 Base-Backbone interact. energy: 1.179 local terms energy: -147.938325 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.638 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: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -411.793106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.793106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.793106 (E_RNA) where: Base-Base interactions energy: -258.995 where: short stacking energy: -142.878 Base-Backbone interact. energy: -1.202 local terms energy: -151.596418 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -390.018700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.018700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.018700 (E_RNA) where: Base-Base interactions energy: -263.491 where: short stacking energy: -110.438 Base-Backbone interact. energy: -0.170 local terms energy: -126.357768 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -786.708923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.708923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.708923 (E_RNA) where: Base-Base interactions energy: -561.765 where: short stacking energy: -242.084 Base-Backbone interact. energy: -1.053 local terms energy: -223.891032 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -767.119931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.119931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.119931 (E_RNA) where: Base-Base interactions energy: -541.814 where: short stacking energy: -229.055 Base-Backbone interact. energy: -0.716 local terms energy: -224.590446 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -70.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -700.521486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.521486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.521486 (E_RNA) where: Base-Base interactions energy: -507.927 where: short stacking energy: -194.521 Base-Backbone interact. energy: -0.959 local terms energy: -191.636085 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -711.391804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.391804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.391804 (E_RNA) where: Base-Base interactions energy: -507.076 where: short stacking energy: -219.084 Base-Backbone interact. energy: -0.550 local terms energy: -203.766114 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -56.536 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: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -660.126934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.126934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.126934 (E_RNA) where: Base-Base interactions energy: -462.351 where: short stacking energy: -175.876 Base-Backbone interact. energy: -0.115 local terms energy: -197.660853 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -628.855495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.855495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.855495 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -191.269 Base-Backbone interact. energy: 0.171 local terms energy: -186.582620 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.605 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -557.757350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.757350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757350 (E_RNA) where: Base-Base interactions energy: -374.187 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.006 local terms energy: -183.564544 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -481.812567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.812567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.812567 (E_RNA) where: Base-Base interactions energy: -328.639 where: short stacking energy: -145.411 Base-Backbone interact. energy: -0.592 local terms energy: -152.582056 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -29.687 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: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -410.640143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.640143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.640143 (E_RNA) where: Base-Base interactions energy: -263.674 where: short stacking energy: -125.349 Base-Backbone interact. energy: -0.400 local terms energy: -146.566360 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -27.032 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: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -389.653518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.653518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.653518 (E_RNA) where: Base-Base interactions energy: -252.528 where: short stacking energy: -104.395 Base-Backbone interact. energy: -0.951 local terms energy: -136.174120 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -785.588262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.588262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.588262 (E_RNA) where: Base-Base interactions energy: -548.126 where: short stacking energy: -241.284 Base-Backbone interact. energy: -1.254 local terms energy: -236.208960 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -63.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -781.823730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.823730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.823730 (E_RNA) where: Base-Base interactions energy: -550.808 where: short stacking energy: -242.888 Base-Backbone interact. energy: -0.250 local terms energy: -230.764820 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -724.198909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.198909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.198909 (E_RNA) where: Base-Base interactions energy: -511.712 where: short stacking energy: -203.086 Base-Backbone interact. energy: -0.295 local terms energy: -212.192841 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -59.399 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: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -705.866076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.866076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.866076 (E_RNA) where: Base-Base interactions energy: -502.037 where: short stacking energy: -199.770 Base-Backbone interact. energy: -0.303 local terms energy: -203.525707 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -54.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -644.758849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.758849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.758849 (E_RNA) where: Base-Base interactions energy: -451.747 where: short stacking energy: -205.145 Base-Backbone interact. energy: 0.507 local terms energy: -193.518783 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -46.335 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: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -643.644590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.644590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.644590 (E_RNA) where: Base-Base interactions energy: -457.199 where: short stacking energy: -189.543 Base-Backbone interact. energy: -0.996 local terms energy: -185.449605 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -489.704115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.704115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.704115 (E_RNA) where: Base-Base interactions energy: -324.711 where: short stacking energy: -138.244 Base-Backbone interact. energy: -0.635 local terms energy: -164.358377 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -27.116 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: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -538.173046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.173046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.173046 (E_RNA) where: Base-Base interactions energy: -364.499 where: short stacking energy: -161.777 Base-Backbone interact. energy: 0.898 local terms energy: -174.572167 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -393.945950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.945950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.945950 (E_RNA) where: Base-Base interactions energy: -257.977 where: short stacking energy: -123.107 Base-Backbone interact. energy: -0.650 local terms energy: -135.319274 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -404.742088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.742088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.742088 (E_RNA) where: Base-Base interactions energy: -257.165 where: short stacking energy: -126.853 Base-Backbone interact. energy: 1.272 local terms energy: -148.848453 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -774.209339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.209339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.209339 (E_RNA) where: Base-Base interactions energy: -548.277 where: short stacking energy: -234.899 Base-Backbone interact. energy: -1.663 local terms energy: -224.269233 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -65.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -763.938436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.938436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.938436 (E_RNA) where: Base-Base interactions energy: -535.909 where: short stacking energy: -225.157 Base-Backbone interact. energy: -0.141 local terms energy: -227.888965 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -65.138 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: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -735.277491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.277491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.277491 (E_RNA) where: Base-Base interactions energy: -519.178 where: short stacking energy: -208.527 Base-Backbone interact. energy: -1.144 local terms energy: -214.954861 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -54.005 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: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -696.069215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.069215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.069215 (E_RNA) where: Base-Base interactions energy: -496.248 where: short stacking energy: -209.184 Base-Backbone interact. energy: -1.005 local terms energy: -198.815575 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -61.398 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: 245 Temperature: 1.100000 Total energy: -655.477691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.477691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.477691 (E_RNA) where: Base-Base interactions energy: -458.561 where: short stacking energy: -214.465 Base-Backbone interact. energy: -0.591 local terms energy: -196.325443 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -53.768 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -643.644618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.644618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.644618 (E_RNA) where: Base-Base interactions energy: -454.453 where: short stacking energy: -176.856 Base-Backbone interact. energy: -1.518 local terms energy: -187.673935 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -519.193516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.193516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.193516 (E_RNA) where: Base-Base interactions energy: -363.897 where: short stacking energy: -155.686 Base-Backbone interact. energy: 6.040 local terms energy: -161.336235 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -508.904771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.904771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.904771 (E_RNA) where: Base-Base interactions energy: -352.631 where: short stacking energy: -161.069 Base-Backbone interact. energy: 1.580 local terms energy: -157.853347 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -32.320 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: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -398.118936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.118936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.118936 (E_RNA) where: Base-Base interactions energy: -245.876 where: short stacking energy: -117.598 Base-Backbone interact. energy: -1.350 local terms energy: -150.893707 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -23.070 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: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -404.087627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.087627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.087627 (E_RNA) where: Base-Base interactions energy: -251.669 where: short stacking energy: -128.712 Base-Backbone interact. energy: -0.147 local terms energy: -152.271868 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -794.984761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.984761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.984761 (E_RNA) where: Base-Base interactions energy: -579.334 where: short stacking energy: -240.086 Base-Backbone interact. energy: 0.071 local terms energy: -215.721107 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -774.127490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.127490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.127490 (E_RNA) where: Base-Base interactions energy: -543.802 where: short stacking energy: -234.018 Base-Backbone interact. energy: -0.461 local terms energy: -229.864069 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -65.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -725.268002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.268002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.268002 (E_RNA) where: Base-Base interactions energy: -516.077 where: short stacking energy: -227.267 Base-Backbone interact. energy: -0.382 local terms energy: -208.809342 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -60.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -715.130781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.130781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.130781 (E_RNA) where: Base-Base interactions energy: -508.863 where: short stacking energy: -210.726 Base-Backbone interact. energy: 1.284 local terms energy: -207.551743 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -630.692843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.692843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.692843 (E_RNA) where: Base-Base interactions energy: -459.794 where: short stacking energy: -188.805 Base-Backbone interact. energy: -1.998 local terms energy: -168.900555 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -38.439 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: 246 Temperature: 1.150000 Total energy: -625.714381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.714381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.714381 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -186.554 Base-Backbone interact. energy: -0.305 local terms energy: -193.766967 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -538.727166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.727166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.727166 (E_RNA) where: Base-Base interactions energy: -369.382 where: short stacking energy: -154.884 Base-Backbone interact. energy: 2.882 local terms energy: -172.227380 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -40.855 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: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -488.490282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.490282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.490282 (E_RNA) where: Base-Base interactions energy: -338.784 where: short stacking energy: -137.027 Base-Backbone interact. energy: 0.262 local terms energy: -149.968483 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -421.294631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.294631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.294631 (E_RNA) where: Base-Base interactions energy: -262.438 where: short stacking energy: -121.826 Base-Backbone interact. energy: -0.206 local terms energy: -158.650087 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -28.551 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -372.720265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.720265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.720265 (E_RNA) where: Base-Base interactions energy: -247.555 where: short stacking energy: -106.695 Base-Backbone interact. energy: -0.007 local terms energy: -125.157714 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -14.594 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: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -782.053326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.053326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.053326 (E_RNA) where: Base-Base interactions energy: -552.577 where: short stacking energy: -231.803 Base-Backbone interact. energy: -1.367 local terms energy: -228.110125 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -64.104 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: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -766.094703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.094703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.094703 (E_RNA) where: Base-Base interactions energy: -549.060 where: short stacking energy: -241.665 Base-Backbone interact. energy: 0.454 local terms energy: -217.488991 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -68.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -716.236142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.236142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.236142 (E_RNA) where: Base-Base interactions energy: -517.520 where: short stacking energy: -208.409 Base-Backbone interact. energy: -0.816 local terms energy: -197.900555 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -57.043 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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -722.875002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.875002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.875002 (E_RNA) where: Base-Base interactions energy: -508.518 where: short stacking energy: -219.946 Base-Backbone interact. energy: -1.228 local terms energy: -213.128615 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -660.746983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.746983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.746983 (E_RNA) where: Base-Base interactions energy: -470.157 where: short stacking energy: -184.311 Base-Backbone interact. energy: -0.127 local terms energy: -190.463020 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -626.570588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.570588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.570588 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -194.082 Base-Backbone interact. energy: -0.284 local terms energy: -196.073583 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -531.695907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.695907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.695907 (E_RNA) where: Base-Base interactions energy: -357.296 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.372 local terms energy: -174.028584 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -28.869 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: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -520.346794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.346794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.346794 (E_RNA) where: Base-Base interactions energy: -357.360 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.506 local terms energy: -162.480540 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -413.478960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.478960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.478960 (E_RNA) where: Base-Base interactions energy: -260.167 where: short stacking energy: -131.298 Base-Backbone interact. energy: 0.286 local terms energy: -153.597432 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -26.087 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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -365.946428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.946428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.946428 (E_RNA) where: Base-Base interactions energy: -231.862 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.171 local terms energy: -133.913050 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -784.689165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.689165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.689165 (E_RNA) where: Base-Base interactions energy: -559.992 where: short stacking energy: -240.590 Base-Backbone interact. energy: -0.364 local terms energy: -224.332316 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -751.077338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.077338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.077338 (E_RNA) where: Base-Base interactions energy: -526.145 where: short stacking energy: -230.655 Base-Backbone interact. energy: 0.128 local terms energy: -225.061106 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -729.427987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.427987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.427987 (E_RNA) where: Base-Base interactions energy: -522.895 where: short stacking energy: -223.750 Base-Backbone interact. energy: -1.880 local terms energy: -204.652394 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -55.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -701.592597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.592597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.592597 (E_RNA) where: Base-Base interactions energy: -505.724 where: short stacking energy: -205.271 Base-Backbone interact. energy: -2.116 local terms energy: -193.752913 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -53.701 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -677.944179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.944179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.944179 (E_RNA) where: Base-Base interactions energy: -484.399 where: short stacking energy: -195.659 Base-Backbone interact. energy: 0.040 local terms energy: -193.584524 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -60.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -619.563579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.563579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.563579 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -191.705 Base-Backbone interact. energy: 0.106 local terms energy: -189.587277 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -52.042 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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -504.273689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.273689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.273689 (E_RNA) where: Base-Base interactions energy: -350.949 where: short stacking energy: -157.011 Base-Backbone interact. energy: 3.543 local terms energy: -156.867629 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -27.882 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: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -541.053691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.053691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.053691 (E_RNA) where: Base-Base interactions energy: -383.647 where: short stacking energy: -154.538 Base-Backbone interact. energy: 0.797 local terms energy: -158.203232 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -383.516757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.516757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.516757 (E_RNA) where: Base-Base interactions energy: -252.037 where: short stacking energy: -100.443 Base-Backbone interact. energy: -0.342 local terms energy: -131.137543 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -20.923 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: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -429.437361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.437361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.437361 (E_RNA) where: Base-Base interactions energy: -268.782 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.268 local terms energy: -160.387325 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -779.304530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.304530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.304530 (E_RNA) where: Base-Base interactions energy: -557.612 where: short stacking energy: -224.718 Base-Backbone interact. energy: -0.191 local terms energy: -221.500805 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -758.699720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.699720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.699720 (E_RNA) where: Base-Base interactions energy: -539.311 where: short stacking energy: -229.961 Base-Backbone interact. energy: -0.681 local terms energy: -218.707883 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -65.211 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -720.655760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.655760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.655760 (E_RNA) where: Base-Base interactions energy: -523.977 where: short stacking energy: -213.082 Base-Backbone interact. energy: -0.472 local terms energy: -196.207122 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -58.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -714.183162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.183162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.183162 (E_RNA) where: Base-Base interactions energy: -517.832 where: short stacking energy: -201.487 Base-Backbone interact. energy: -1.363 local terms energy: -194.988349 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -662.812692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.812692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.812692 (E_RNA) where: Base-Base interactions energy: -461.543 where: short stacking energy: -195.116 Base-Backbone interact. energy: -1.033 local terms energy: -200.236587 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -640.911702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.911702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.911702 (E_RNA) where: Base-Base interactions energy: -450.852 where: short stacking energy: -198.113 Base-Backbone interact. energy: 2.518 local terms energy: -192.576880 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -502.150582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.150582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.150582 (E_RNA) where: Base-Base interactions energy: -346.500 where: short stacking energy: -148.002 Base-Backbone interact. energy: -1.003 local terms energy: -154.647143 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -29.292 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: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -566.359228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.359228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.359228 (E_RNA) where: Base-Base interactions energy: -388.472 where: short stacking energy: -186.652 Base-Backbone interact. energy: -0.964 local terms energy: -176.923674 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -45.609 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: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -423.921515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.921515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.921515 (E_RNA) where: Base-Base interactions energy: -272.262 where: short stacking energy: -115.419 Base-Backbone interact. energy: 1.791 local terms energy: -153.450556 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -26.678 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: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -390.843055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.843055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.843055 (E_RNA) where: Base-Base interactions energy: -240.618 where: short stacking energy: -121.136 Base-Backbone interact. energy: 0.695 local terms energy: -150.919825 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -785.663182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.663182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.663182 (E_RNA) where: Base-Base interactions energy: -551.533 where: short stacking energy: -230.388 Base-Backbone interact. energy: -1.061 local terms energy: -233.069074 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -62.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -758.877085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.877085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.877085 (E_RNA) where: Base-Base interactions energy: -534.055 where: short stacking energy: -220.839 Base-Backbone interact. energy: -0.574 local terms energy: -224.249025 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -62.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -734.669006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.669006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.669006 (E_RNA) where: Base-Base interactions energy: -530.356 where: short stacking energy: -210.583 Base-Backbone interact. energy: 4.236 local terms energy: -208.548967 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -54.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -704.589514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.589514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.589514 (E_RNA) where: Base-Base interactions energy: -495.525 where: short stacking energy: -206.666 Base-Backbone interact. energy: -0.619 local terms energy: -208.444747 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -54.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -677.122558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.122558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.122558 (E_RNA) where: Base-Base interactions energy: -468.286 where: short stacking energy: -190.379 Base-Backbone interact. energy: -1.126 local terms energy: -207.710056 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -592.479899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.479899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479899 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -174.607 Base-Backbone interact. energy: -2.949 local terms energy: -188.200102 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -548.278635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.278635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.278635 (E_RNA) where: Base-Base interactions energy: -373.972 where: short stacking energy: -165.038 Base-Backbone interact. energy: -1.174 local terms energy: -173.132958 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -474.288962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.288962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.288962 (E_RNA) where: Base-Base interactions energy: -315.869 where: short stacking energy: -131.899 Base-Backbone interact. energy: -0.227 local terms energy: -158.193083 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -426.972717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.972717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.972717 (E_RNA) where: Base-Base interactions energy: -276.700 where: short stacking energy: -132.024 Base-Backbone interact. energy: 1.285 local terms energy: -151.557777 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -387.378787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.378787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.378787 (E_RNA) where: Base-Base interactions energy: -254.856 where: short stacking energy: -130.550 Base-Backbone interact. energy: 0.176 local terms energy: -132.698534 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -14.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -784.713232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.713232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.713232 (E_RNA) where: Base-Base interactions energy: -563.990 where: short stacking energy: -235.983 Base-Backbone interact. energy: -0.004 local terms energy: -220.719659 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -64.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -749.693303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.693303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.693303 (E_RNA) where: Base-Base interactions energy: -541.506 where: short stacking energy: -233.823 Base-Backbone interact. energy: -1.205 local terms energy: -206.982318 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -719.071127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.071127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.071127 (E_RNA) where: Base-Base interactions energy: -506.230 where: short stacking energy: -208.086 Base-Backbone interact. energy: -1.535 local terms energy: -211.305957 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -51.125 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -704.113578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.113578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.113578 (E_RNA) where: Base-Base interactions energy: -493.660 where: short stacking energy: -205.126 Base-Backbone interact. energy: -2.767 local terms energy: -207.686227 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -677.865675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.865675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.865675 (E_RNA) where: Base-Base interactions energy: -479.571 where: short stacking energy: -200.881 Base-Backbone interact. energy: -0.891 local terms energy: -197.403170 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -554.906047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.906047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.906047 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -172.886 Base-Backbone interact. energy: -1.310 local terms energy: -167.643862 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -597.982153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.982153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.982153 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -181.999 Base-Backbone interact. energy: 2.517 local terms energy: -176.445427 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -493.083507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.083507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.083507 (E_RNA) where: Base-Base interactions energy: -329.908 where: short stacking energy: -137.828 Base-Backbone interact. energy: 0.421 local terms energy: -163.595930 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -27.308 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: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -395.024627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.024627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.024627 (E_RNA) where: Base-Base interactions energy: -269.563 where: short stacking energy: -136.256 Base-Backbone interact. energy: -0.342 local terms energy: -125.119786 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -372.463417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.463417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.463417 (E_RNA) where: Base-Base interactions energy: -240.600 where: short stacking energy: -104.644 Base-Backbone interact. energy: -0.953 local terms energy: -130.909893 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -23.818 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -780.732438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.732438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.732438 (E_RNA) where: Base-Base interactions energy: -561.745 where: short stacking energy: -242.074 Base-Backbone interact. energy: -0.173 local terms energy: -218.814896 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -64.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -758.499085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.499085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.499085 (E_RNA) where: Base-Base interactions energy: -545.580 where: short stacking energy: -231.725 Base-Backbone interact. energy: -1.394 local terms energy: -211.525138 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -66.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -702.011633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.011633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.011633 (E_RNA) where: Base-Base interactions energy: -490.460 where: short stacking energy: -202.413 Base-Backbone interact. energy: -1.838 local terms energy: -209.713318 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -697.047156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.047156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.047156 (E_RNA) where: Base-Base interactions energy: -484.632 where: short stacking energy: -199.580 Base-Backbone interact. energy: 0.792 local terms energy: -213.207135 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -57.954 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: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -682.147954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.147954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.147954 (E_RNA) where: Base-Base interactions energy: -478.721 where: short stacking energy: -216.013 Base-Backbone interact. energy: -0.586 local terms energy: -202.841021 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -572.237272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.237272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.237272 (E_RNA) where: Base-Base interactions energy: -388.178 where: short stacking energy: -164.637 Base-Backbone interact. energy: -1.542 local terms energy: -182.517004 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -40.862 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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -608.659381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.659381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.659381 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -183.399 Base-Backbone interact. energy: 0.279 local terms energy: -165.266469 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -480.149161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.149161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.149161 (E_RNA) where: Base-Base interactions energy: -338.921 where: short stacking energy: -147.838 Base-Backbone interact. energy: 1.683 local terms energy: -142.911863 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -408.697296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.697296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.697296 (E_RNA) where: Base-Base interactions energy: -256.011 where: short stacking energy: -114.350 Base-Backbone interact. energy: -0.407 local terms energy: -152.279700 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -22.763 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: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -374.128621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.128621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.128621 (E_RNA) where: Base-Base interactions energy: -238.605 where: short stacking energy: -119.073 Base-Backbone interact. energy: -0.498 local terms energy: -135.025741 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -782.482198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.482198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.482198 (E_RNA) where: Base-Base interactions energy: -558.384 where: short stacking energy: -232.682 Base-Backbone interact. energy: -0.660 local terms energy: -223.438413 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -66.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -726.284313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.284313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.284313 (E_RNA) where: Base-Base interactions energy: -513.973 where: short stacking energy: -217.841 Base-Backbone interact. energy: -1.484 local terms energy: -210.827221 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -754.458253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.458253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.458253 (E_RNA) where: Base-Base interactions energy: -526.941 where: short stacking energy: -224.487 Base-Backbone interact. energy: -0.943 local terms energy: -226.573574 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -690.932294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.932294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.932294 (E_RNA) where: Base-Base interactions energy: -484.889 where: short stacking energy: -215.509 Base-Backbone interact. energy: 0.821 local terms energy: -206.864494 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -678.316397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.316397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.316397 (E_RNA) where: Base-Base interactions energy: -476.641 where: short stacking energy: -200.510 Base-Backbone interact. energy: 0.369 local terms energy: -202.044465 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -60.225 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: 253 Temperature: 1.150000 Total energy: -647.873928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.873928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.873928 (E_RNA) where: Base-Base interactions energy: -451.115 where: short stacking energy: -198.449 Base-Backbone interact. energy: 0.430 local terms energy: -197.188860 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -51.967 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: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -526.452075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.452075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.452075 (E_RNA) where: Base-Base interactions energy: -356.154 where: short stacking energy: -178.051 Base-Backbone interact. energy: -0.388 local terms energy: -169.910134 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -465.007430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.007430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.007430 (E_RNA) where: Base-Base interactions energy: -311.120 where: short stacking energy: -136.943 Base-Backbone interact. energy: -0.112 local terms energy: -153.774756 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -25.934 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: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -408.261601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.261601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.261601 (E_RNA) where: Base-Base interactions energy: -275.321 where: short stacking energy: -134.863 Base-Backbone interact. energy: -0.624 local terms energy: -132.316305 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -21.385 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: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -380.558846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.558846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.558846 (E_RNA) where: Base-Base interactions energy: -245.109 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.639 local terms energy: -134.810920 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -27.950 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: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -786.330498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.330498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.330498 (E_RNA) where: Base-Base interactions energy: -553.592 where: short stacking energy: -240.351 Base-Backbone interact. energy: -0.794 local terms energy: -231.943970 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -68.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -730.758793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.758793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.758793 (E_RNA) where: Base-Base interactions energy: -522.935 where: short stacking energy: -227.774 Base-Backbone interact. energy: -2.576 local terms energy: -205.247797 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -56.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -756.361574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.361574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.361574 (E_RNA) where: Base-Base interactions energy: -529.724 where: short stacking energy: -223.743 Base-Backbone interact. energy: -0.726 local terms energy: -225.911465 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -69.259 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -690.478556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.478556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.478556 (E_RNA) where: Base-Base interactions energy: -490.997 where: short stacking energy: -218.179 Base-Backbone interact. energy: -0.884 local terms energy: -198.597706 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -54.650 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: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -678.482110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.482110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.482110 (E_RNA) where: Base-Base interactions energy: -491.989 where: short stacking energy: -208.359 Base-Backbone interact. energy: -0.362 local terms energy: -186.130892 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -625.215525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.215525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.215525 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -186.754 Base-Backbone interact. energy: -0.416 local terms energy: -186.835390 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -546.218437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.218437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.218437 (E_RNA) where: Base-Base interactions energy: -374.765 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.848 local terms energy: -170.606009 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -477.723289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.723289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.723289 (E_RNA) where: Base-Base interactions energy: -335.404 where: short stacking energy: -154.104 Base-Backbone interact. energy: 1.743 local terms energy: -144.061710 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -28.128 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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -420.035040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.035040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.035040 (E_RNA) where: Base-Base interactions energy: -282.310 where: short stacking energy: -131.774 Base-Backbone interact. energy: 1.082 local terms energy: -138.806494 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -419.412688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.412688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.412688 (E_RNA) where: Base-Base interactions energy: -269.009 where: short stacking energy: -117.475 Base-Backbone interact. energy: -1.350 local terms energy: -149.053440 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -23.790 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: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -784.240360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.240360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.240360 (E_RNA) where: Base-Base interactions energy: -561.347 where: short stacking energy: -238.812 Base-Backbone interact. energy: -0.763 local terms energy: -222.130268 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -762.831222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.831222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.831222 (E_RNA) where: Base-Base interactions energy: -540.261 where: short stacking energy: -223.492 Base-Backbone interact. energy: -1.498 local terms energy: -221.072871 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -67.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -723.206762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.206762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.206762 (E_RNA) where: Base-Base interactions energy: -519.806 where: short stacking energy: -212.031 Base-Backbone interact. energy: -0.256 local terms energy: -203.144856 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -58.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -695.023329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.023329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.023329 (E_RNA) where: Base-Base interactions energy: -482.295 where: short stacking energy: -201.270 Base-Backbone interact. energy: -1.878 local terms energy: -210.850112 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -60.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -671.094634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.094634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.094634 (E_RNA) where: Base-Base interactions energy: -477.242 where: short stacking energy: -201.127 Base-Backbone interact. energy: -1.489 local terms energy: -192.363657 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -629.059099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.059099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.059099 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -192.136 Base-Backbone interact. energy: 0.246 local terms energy: -191.355648 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -544.043772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.043772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.043772 (E_RNA) where: Base-Base interactions energy: -370.796 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.723 local terms energy: -172.525298 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -486.649116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.649116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.649116 (E_RNA) where: Base-Base interactions energy: -342.348 where: short stacking energy: -151.331 Base-Backbone interact. energy: 2.021 local terms energy: -146.321969 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -14.946 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: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -394.955631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.955631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.955631 (E_RNA) where: Base-Base interactions energy: -245.499 where: short stacking energy: -123.120 Base-Backbone interact. energy: 0.812 local terms energy: -150.269507 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -399.632879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.632879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.632879 (E_RNA) where: Base-Base interactions energy: -247.649 where: short stacking energy: -114.458 Base-Backbone interact. energy: 1.220 local terms energy: -153.203521 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -19.894 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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -775.335715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.335715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.335715 (E_RNA) where: Base-Base interactions energy: -561.426 where: short stacking energy: -230.264 Base-Backbone interact. energy: -0.883 local terms energy: -213.026804 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -69.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -767.140797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.140797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.140797 (E_RNA) where: Base-Base interactions energy: -537.771 where: short stacking energy: -229.199 Base-Backbone interact. energy: 0.197 local terms energy: -229.566780 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -67.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -733.395234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.395234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.395234 (E_RNA) where: Base-Base interactions energy: -524.868 where: short stacking energy: -203.811 Base-Backbone interact. energy: -0.191 local terms energy: -208.336197 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -703.319080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.319080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.319080 (E_RNA) where: Base-Base interactions energy: -496.856 where: short stacking energy: -219.070 Base-Backbone interact. energy: -0.906 local terms energy: -205.556526 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -56.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -662.148855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.148855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.148855 (E_RNA) where: Base-Base interactions energy: -451.212 where: short stacking energy: -194.918 Base-Backbone interact. energy: -0.635 local terms energy: -210.302398 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -62.458 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: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -609.963326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.963326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.963326 (E_RNA) where: Base-Base interactions energy: -420.758 where: short stacking energy: -181.151 Base-Backbone interact. energy: -0.079 local terms energy: -189.126513 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -47.546 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: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -520.976349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.976349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.976349 (E_RNA) where: Base-Base interactions energy: -350.387 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.318 local terms energy: -170.271477 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -33.199 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: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -503.028634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.028634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.028634 (E_RNA) where: Base-Base interactions energy: -356.190 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.064 local terms energy: -146.774105 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -385.070149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.070149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.070149 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -108.101 Base-Backbone interact. energy: -2.424 local terms energy: -128.922165 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -403.441614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.441614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.441614 (E_RNA) where: Base-Base interactions energy: -254.224 where: short stacking energy: -110.037 Base-Backbone interact. energy: -0.615 local terms energy: -148.602809 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -27.251 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: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -773.721303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.721303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.721303 (E_RNA) where: Base-Base interactions energy: -544.823 where: short stacking energy: -225.551 Base-Backbone interact. energy: -0.499 local terms energy: -228.399507 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -65.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -765.016142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.016142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.016142 (E_RNA) where: Base-Base interactions energy: -553.015 where: short stacking energy: -235.453 Base-Backbone interact. energy: -0.102 local terms energy: -211.898773 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -722.592635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.592635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.592635 (E_RNA) where: Base-Base interactions energy: -513.993 where: short stacking energy: -200.134 Base-Backbone interact. energy: -0.940 local terms energy: -207.659744 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -60.108 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: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -693.634936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.634936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.634936 (E_RNA) where: Base-Base interactions energy: -480.124 where: short stacking energy: -195.890 Base-Backbone interact. energy: -1.295 local terms energy: -212.216422 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -57.042 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: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -645.478412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.478412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.478412 (E_RNA) where: Base-Base interactions energy: -459.217 where: short stacking energy: -188.328 Base-Backbone interact. energy: -0.044 local terms energy: -186.217208 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -54.861 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: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -609.751071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.751071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.751071 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -179.074 Base-Backbone interact. energy: -0.398 local terms energy: -189.198892 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -45.768 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: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -506.957816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.957816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.957816 (E_RNA) where: Base-Base interactions energy: -350.192 where: short stacking energy: -152.816 Base-Backbone interact. energy: 0.293 local terms energy: -157.058578 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -33.486 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: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -516.399094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.399094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.399094 (E_RNA) where: Base-Base interactions energy: -349.111 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.472 local terms energy: -166.816481 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -436.348212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.348212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.348212 (E_RNA) where: Base-Base interactions energy: -302.132 where: short stacking energy: -133.370 Base-Backbone interact. energy: -0.083 local terms energy: -134.133432 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -9.955 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: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -404.124820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.124820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.124820 (E_RNA) where: Base-Base interactions energy: -266.328 where: short stacking energy: -108.538 Base-Backbone interact. energy: 1.183 local terms energy: -138.979642 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -16.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -780.347235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.347235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.347235 (E_RNA) where: Base-Base interactions energy: -562.398 where: short stacking energy: -238.633 Base-Backbone interact. energy: -1.101 local terms energy: -216.847932 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -69.426 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: 258 Temperature: 0.950000 Total energy: -754.151206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.151206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.151206 (E_RNA) where: Base-Base interactions energy: -532.478 where: short stacking energy: -230.400 Base-Backbone interact. energy: -0.592 local terms energy: -221.080316 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -65.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -736.496875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.496875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.496875 (E_RNA) where: Base-Base interactions energy: -525.826 where: short stacking energy: -219.732 Base-Backbone interact. energy: -2.291 local terms energy: -208.380214 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -59.847 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -707.239205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.239205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.239205 (E_RNA) where: Base-Base interactions energy: -488.939 where: short stacking energy: -215.131 Base-Backbone interact. energy: -1.616 local terms energy: -216.684043 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -638.763909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.763909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.763909 (E_RNA) where: Base-Base interactions energy: -461.109 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.587 local terms energy: -177.067327 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -44.505 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: 258 Temperature: 1.150000 Total energy: -613.425433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.425433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.425433 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -170.037 Base-Backbone interact. energy: -1.911 local terms energy: -180.166632 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -489.821584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.821584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.821584 (E_RNA) where: Base-Base interactions energy: -321.868 where: short stacking energy: -152.444 Base-Backbone interact. energy: -1.528 local terms energy: -166.425662 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -519.654516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.654516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.654516 (E_RNA) where: Base-Base interactions energy: -354.830 where: short stacking energy: -148.717 Base-Backbone interact. energy: -1.293 local terms energy: -163.531519 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -31.594 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: 258 Temperature: 1.300000 Total energy: -406.926415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.926415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.926415 (E_RNA) where: Base-Base interactions energy: -242.916 where: short stacking energy: -112.557 Base-Backbone interact. energy: -1.458 local terms energy: -162.552092 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -359.164102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.164102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.164102 (E_RNA) where: Base-Base interactions energy: -213.778 where: short stacking energy: -91.668 Base-Backbone interact. energy: -0.766 local terms energy: -144.620287 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -9.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -793.835263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.835263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.835263 (E_RNA) where: Base-Base interactions energy: -579.725 where: short stacking energy: -240.428 Base-Backbone interact. energy: -0.093 local terms energy: -214.017151 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -68.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -762.135920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.135920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.135920 (E_RNA) where: Base-Base interactions energy: -541.756 where: short stacking energy: -229.676 Base-Backbone interact. energy: -0.356 local terms energy: -220.023667 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -727.044802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.044802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.044802 (E_RNA) where: Base-Base interactions energy: -519.212 where: short stacking energy: -207.326 Base-Backbone interact. energy: -0.086 local terms energy: -207.747216 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -58.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -703.830086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.830086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.830086 (E_RNA) where: Base-Base interactions energy: -502.662 where: short stacking energy: -204.078 Base-Backbone interact. energy: -1.557 local terms energy: -199.611458 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -57.407 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: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -633.904675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.904675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.904675 (E_RNA) where: Base-Base interactions energy: -463.132 where: short stacking energy: -182.225 Base-Backbone interact. energy: 2.684 local terms energy: -173.456206 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -603.903840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.903840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903840 (E_RNA) where: Base-Base interactions energy: -422.296 where: short stacking energy: -183.472 Base-Backbone interact. energy: 0.332 local terms energy: -181.940413 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -45.417 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: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -515.015930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.015930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.015930 (E_RNA) where: Base-Base interactions energy: -356.624 where: short stacking energy: -141.701 Base-Backbone interact. energy: -1.951 local terms energy: -156.440631 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -516.290891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.290891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.290891 (E_RNA) where: Base-Base interactions energy: -354.119 where: short stacking energy: -160.762 Base-Backbone interact. energy: 0.830 local terms energy: -163.002113 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -422.730688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.730688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.730688 (E_RNA) where: Base-Base interactions energy: -264.491 where: short stacking energy: -126.762 Base-Backbone interact. energy: 1.327 local terms energy: -159.566239 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -365.436373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.436373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.436373 (E_RNA) where: Base-Base interactions energy: -230.275 where: short stacking energy: -106.081 Base-Backbone interact. energy: -1.029 local terms energy: -134.132515 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -792.777004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.777004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.777004 (E_RNA) where: Base-Base interactions energy: -550.354 where: short stacking energy: -232.400 Base-Backbone interact. energy: -0.657 local terms energy: -241.765244 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -64.154 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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -759.192319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.192319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.192319 (E_RNA) where: Base-Base interactions energy: -545.621 where: short stacking energy: -228.569 Base-Backbone interact. energy: -1.564 local terms energy: -212.007008 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -61.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -729.509257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.509257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.509257 (E_RNA) where: Base-Base interactions energy: -547.010 where: short stacking energy: -218.692 Base-Backbone interact. energy: -1.060 local terms energy: -181.439193 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -59.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -716.457802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.457802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.457802 (E_RNA) where: Base-Base interactions energy: -510.186 where: short stacking energy: -216.396 Base-Backbone interact. energy: -0.800 local terms energy: -205.471313 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -47.367 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: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -659.967736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.967736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.967736 (E_RNA) where: Base-Base interactions energy: -471.770 where: short stacking energy: -198.717 Base-Backbone interact. energy: -0.425 local terms energy: -187.772736 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -600.971313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.971313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.971313 (E_RNA) where: Base-Base interactions energy: -430.750 where: short stacking energy: -179.142 Base-Backbone interact. energy: -2.444 local terms energy: -167.777686 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -45.178 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: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -544.739371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.739371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.739371 (E_RNA) where: Base-Base interactions energy: -365.767 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.130 local terms energy: -178.843071 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -503.204183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.204183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.204183 (E_RNA) where: Base-Base interactions energy: -365.433 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.543 local terms energy: -137.227948 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -402.199363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.199363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.199363 (E_RNA) where: Base-Base interactions energy: -257.952 where: short stacking energy: -118.484 Base-Backbone interact. energy: 1.787 local terms energy: -146.034331 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -393.151680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.151680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.151680 (E_RNA) where: Base-Base interactions energy: -259.194 where: short stacking energy: -109.052 Base-Backbone interact. energy: 0.089 local terms energy: -134.046452 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -15.092 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -782.697131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.697131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.697131 (E_RNA) where: Base-Base interactions energy: -555.136 where: short stacking energy: -233.465 Base-Backbone interact. energy: -0.882 local terms energy: -226.679225 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -67.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -773.312054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.312054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.312054 (E_RNA) where: Base-Base interactions energy: -553.012 where: short stacking energy: -225.470 Base-Backbone interact. energy: -0.296 local terms energy: -220.003538 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -64.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -705.957185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.957185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.957185 (E_RNA) where: Base-Base interactions energy: -511.017 where: short stacking energy: -193.737 Base-Backbone interact. energy: -1.212 local terms energy: -193.728128 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.563 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: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -717.608609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.608609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.608609 (E_RNA) where: Base-Base interactions energy: -509.501 where: short stacking energy: -206.260 Base-Backbone interact. energy: -1.724 local terms energy: -206.383753 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -662.989784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.989784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.989784 (E_RNA) where: Base-Base interactions energy: -467.957 where: short stacking energy: -201.559 Base-Backbone interact. energy: 0.146 local terms energy: -195.178994 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -599.339971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.339971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.339971 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.754 local terms energy: -173.642307 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -560.585512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.585512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.585512 (E_RNA) where: Base-Base interactions energy: -387.029 where: short stacking energy: -164.175 Base-Backbone interact. energy: -1.714 local terms energy: -171.841859 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -490.076495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.076495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.076495 (E_RNA) where: Base-Base interactions energy: -337.699 where: short stacking energy: -148.503 Base-Backbone interact. energy: 4.763 local terms energy: -157.140483 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -19.408 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: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -449.053771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.053771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.053771 (E_RNA) where: Base-Base interactions energy: -293.939 where: short stacking energy: -139.324 Base-Backbone interact. energy: 2.238 local terms energy: -157.352611 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -409.366345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.366345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.366345 (E_RNA) where: Base-Base interactions energy: -275.204 where: short stacking energy: -134.595 Base-Backbone interact. energy: 4.536 local terms energy: -138.698279 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -26.995 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: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -789.608993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.608993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.608993 (E_RNA) where: Base-Base interactions energy: -565.650 where: short stacking energy: -233.038 Base-Backbone interact. energy: -1.174 local terms energy: -222.785706 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -787.076983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.076983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.076983 (E_RNA) where: Base-Base interactions energy: -560.776 where: short stacking energy: -242.003 Base-Backbone interact. energy: -0.589 local terms energy: -225.711732 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -70.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -727.314221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.314221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.314221 (E_RNA) where: Base-Base interactions energy: -517.420 where: short stacking energy: -195.217 Base-Backbone interact. energy: -1.336 local terms energy: -208.558537 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -52.324 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -691.301384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.301384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.301384 (E_RNA) where: Base-Base interactions energy: -499.485 where: short stacking energy: -197.642 Base-Backbone interact. energy: -0.974 local terms energy: -190.842552 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -46.834 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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -636.512451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.512451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.512451 (E_RNA) where: Base-Base interactions energy: -447.805 where: short stacking energy: -175.660 Base-Backbone interact. energy: -1.201 local terms energy: -187.506049 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -39.066 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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -596.344338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.344338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.344338 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -174.161 Base-Backbone interact. energy: 0.753 local terms energy: -179.567729 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -544.028649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.028649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.028649 (E_RNA) where: Base-Base interactions energy: -366.887 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.395 local terms energy: -176.746784 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -491.329199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.329199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.329199 (E_RNA) where: Base-Base interactions energy: -331.719 where: short stacking energy: -141.387 Base-Backbone interact. energy: 0.201 local terms energy: -159.810980 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -439.664098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.664098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.664098 (E_RNA) where: Base-Base interactions energy: -291.241 where: short stacking energy: -132.071 Base-Backbone interact. energy: -0.422 local terms energy: -148.001035 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -416.324009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.324009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.324009 (E_RNA) where: Base-Base interactions energy: -273.551 where: short stacking energy: -116.971 Base-Backbone interact. energy: 3.595 local terms energy: -146.367341 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -799.129892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.129892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.129892 (E_RNA) where: Base-Base interactions energy: -565.092 where: short stacking energy: -238.294 Base-Backbone interact. energy: -0.242 local terms energy: -233.796453 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -61.120 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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -780.230787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.230787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.230787 (E_RNA) where: Base-Base interactions energy: -561.918 where: short stacking energy: -238.467 Base-Backbone interact. energy: -0.325 local terms energy: -217.987735 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -71.270 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: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -725.169492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.169492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.169492 (E_RNA) where: Base-Base interactions energy: -515.652 where: short stacking energy: -219.048 Base-Backbone interact. energy: -1.911 local terms energy: -207.606554 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -55.583 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: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -679.931459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.931459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.931459 (E_RNA) where: Base-Base interactions energy: -482.586 where: short stacking energy: -193.325 Base-Backbone interact. energy: -1.041 local terms energy: -196.304067 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -632.348119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.348119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.348119 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -185.534 Base-Backbone interact. energy: -0.193 local terms energy: -200.400651 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -597.582479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.582479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.582479 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -173.596 Base-Backbone interact. energy: 0.388 local terms energy: -175.003911 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -44.988 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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -537.596736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.596736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.596736 (E_RNA) where: Base-Base interactions energy: -361.256 where: short stacking energy: -160.634 Base-Backbone interact. energy: -1.056 local terms energy: -175.284412 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -42.454 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: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -493.991217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.991217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.991217 (E_RNA) where: Base-Base interactions energy: -345.697 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.659 local terms energy: -147.635048 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.528 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: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -437.541542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.541542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.541542 (E_RNA) where: Base-Base interactions energy: -283.780 where: short stacking energy: -150.756 Base-Backbone interact. energy: -0.303 local terms energy: -153.458268 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -23.306 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -427.764030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.764030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.764030 (E_RNA) where: Base-Base interactions energy: -279.397 where: short stacking energy: -133.780 Base-Backbone interact. energy: -1.181 local terms energy: -147.185542 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -789.341710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.341710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.341710 (E_RNA) where: Base-Base interactions energy: -567.887 where: short stacking energy: -239.738 Base-Backbone interact. energy: -0.409 local terms energy: -221.045632 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -63.688 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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -776.847899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.847899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.847899 (E_RNA) where: Base-Base interactions energy: -554.368 where: short stacking energy: -234.694 Base-Backbone interact. energy: -0.254 local terms energy: -222.226005 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -704.720081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.720081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.720081 (E_RNA) where: Base-Base interactions energy: -492.026 where: short stacking energy: -189.862 Base-Backbone interact. energy: -1.136 local terms energy: -211.558172 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -714.727959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.727959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.727959 (E_RNA) where: Base-Base interactions energy: -503.692 where: short stacking energy: -208.466 Base-Backbone interact. energy: -1.011 local terms energy: -210.025412 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -641.861113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.861113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.861113 (E_RNA) where: Base-Base interactions energy: -431.617 where: short stacking energy: -202.266 Base-Backbone interact. energy: -0.479 local terms energy: -209.764810 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -50.780 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: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -573.485632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.485632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.485632 (E_RNA) where: Base-Base interactions energy: -390.289 where: short stacking energy: -160.253 Base-Backbone interact. energy: -2.060 local terms energy: -181.136873 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -539.376396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.376396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.376396 (E_RNA) where: Base-Base interactions energy: -353.966 where: short stacking energy: -152.882 Base-Backbone interact. energy: -1.265 local terms energy: -184.144460 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -523.601004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.601004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.601004 (E_RNA) where: Base-Base interactions energy: -371.384 where: short stacking energy: -153.694 Base-Backbone interact. energy: 0.647 local terms energy: -152.863973 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -33.321 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: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -420.863707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.863707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.863707 (E_RNA) where: Base-Base interactions energy: -267.619 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.320 local terms energy: -152.924864 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -399.074795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.074795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.074795 (E_RNA) where: Base-Base interactions energy: -268.670 where: short stacking energy: -98.776 Base-Backbone interact. energy: 0.418 local terms energy: -130.822725 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -16.900 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -772.909151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.909151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.909151 (E_RNA) where: Base-Base interactions energy: -551.416 where: short stacking energy: -221.972 Base-Backbone interact. energy: -0.734 local terms energy: -220.758564 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -59.246 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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -774.685589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.685589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.685589 (E_RNA) where: Base-Base interactions energy: -551.207 where: short stacking energy: -240.050 Base-Backbone interact. energy: -0.784 local terms energy: -222.693770 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -63.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -707.076861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.076861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.076861 (E_RNA) where: Base-Base interactions energy: -514.443 where: short stacking energy: -197.994 Base-Backbone interact. energy: -1.442 local terms energy: -191.192231 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -50.003 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: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -709.161274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.161274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.161274 (E_RNA) where: Base-Base interactions energy: -516.156 where: short stacking energy: -209.944 Base-Backbone interact. energy: -0.946 local terms energy: -192.058543 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -53.956 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: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -624.275170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.275170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.275170 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -191.437 Base-Backbone interact. energy: -0.475 local terms energy: -190.284351 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -45.875 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: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -548.749011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.749011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.749011 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -183.551 Base-Backbone interact. energy: -0.766 local terms energy: -152.448024 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -43.209 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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -564.644237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.644237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.644237 (E_RNA) where: Base-Base interactions energy: -371.936 where: short stacking energy: -170.967 Base-Backbone interact. energy: 1.184 local terms energy: -193.892387 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -48.669 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: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -496.845797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.845797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.845797 (E_RNA) where: Base-Base interactions energy: -342.202 where: short stacking energy: -142.012 Base-Backbone interact. energy: 0.911 local terms energy: -155.555466 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -14.249 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: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -399.259443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.259443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.259443 (E_RNA) where: Base-Base interactions energy: -267.020 where: short stacking energy: -101.776 Base-Backbone interact. energy: 0.827 local terms energy: -133.066862 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -15.847 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: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -415.385392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.385392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.385392 (E_RNA) where: Base-Base interactions energy: -262.663 where: short stacking energy: -136.133 Base-Backbone interact. energy: 0.658 local terms energy: -153.380442 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -777.270202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.270202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.270202 (E_RNA) where: Base-Base interactions energy: -564.584 where: short stacking energy: -240.714 Base-Backbone interact. energy: -0.159 local terms energy: -212.527665 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -63.979 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: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -772.752485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.752485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.752485 (E_RNA) where: Base-Base interactions energy: -547.610 where: short stacking energy: -221.789 Base-Backbone interact. energy: -1.197 local terms energy: -223.945941 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -64.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -725.256598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.256598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.256598 (E_RNA) where: Base-Base interactions energy: -513.080 where: short stacking energy: -216.824 Base-Backbone interact. energy: -0.965 local terms energy: -211.212173 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -53.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -705.497446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.497446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.497446 (E_RNA) where: Base-Base interactions energy: -506.428 where: short stacking energy: -191.126 Base-Backbone interact. energy: -0.318 local terms energy: -198.751394 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -54.486 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: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -629.460853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.460853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.460853 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -191.562 Base-Backbone interact. energy: 1.263 local terms energy: -190.724989 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -600.005820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.005820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.005820 (E_RNA) where: Base-Base interactions energy: -428.473 where: short stacking energy: -179.385 Base-Backbone interact. energy: -0.405 local terms energy: -171.127695 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -45.504 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: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -563.845039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.845039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.845039 (E_RNA) where: Base-Base interactions energy: -378.465 where: short stacking energy: -163.950 Base-Backbone interact. energy: 0.742 local terms energy: -186.122538 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -44.752 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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -503.687356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.687356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.687356 (E_RNA) where: Base-Base interactions energy: -350.144 where: short stacking energy: -143.024 Base-Backbone interact. energy: 2.579 local terms energy: -156.122860 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -454.257476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.257476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.257476 (E_RNA) where: Base-Base interactions energy: -301.211 where: short stacking energy: -149.708 Base-Backbone interact. energy: 0.002 local terms energy: -153.047546 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -36.137 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: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -387.330052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.330052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.330052 (E_RNA) where: Base-Base interactions energy: -251.402 where: short stacking energy: -104.272 Base-Backbone interact. energy: -0.757 local terms energy: -135.170782 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -20.471 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -786.173060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.173060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.173060 (E_RNA) where: Base-Base interactions energy: -561.876 where: short stacking energy: -233.942 Base-Backbone interact. energy: -0.132 local terms energy: -224.165030 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -64.448 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: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -739.187793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.187793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.187793 (E_RNA) where: Base-Base interactions energy: -525.201 where: short stacking energy: -221.160 Base-Backbone interact. energy: -1.286 local terms energy: -212.700389 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -764.060233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.060233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.060233 (E_RNA) where: Base-Base interactions energy: -544.413 where: short stacking energy: -212.808 Base-Backbone interact. energy: -0.587 local terms energy: -219.059821 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -60.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -706.160772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.160772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.160772 (E_RNA) where: Base-Base interactions energy: -511.487 where: short stacking energy: -200.850 Base-Backbone interact. energy: -0.737 local terms energy: -193.936361 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -52.757 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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -628.587835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.587835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.587835 (E_RNA) where: Base-Base interactions energy: -443.024 where: short stacking energy: -184.633 Base-Backbone interact. energy: -0.659 local terms energy: -184.904923 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -43.726 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -621.354382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.354382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.354382 (E_RNA) where: Base-Base interactions energy: -435.367 where: short stacking energy: -189.802 Base-Backbone interact. energy: -0.916 local terms energy: -185.070608 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -574.956949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.956949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956949 (E_RNA) where: Base-Base interactions energy: -388.359 where: short stacking energy: -174.583 Base-Backbone interact. energy: -0.347 local terms energy: -186.251084 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -498.513008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.513008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.513008 (E_RNA) where: Base-Base interactions energy: -340.244 where: short stacking energy: -132.215 Base-Backbone interact. energy: -1.064 local terms energy: -157.204939 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -433.978851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.978851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.978851 (E_RNA) where: Base-Base interactions energy: -287.841 where: short stacking energy: -126.442 Base-Backbone interact. energy: -0.677 local terms energy: -145.460981 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -28.911 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -487.246500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.246500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.246500 (E_RNA) where: Base-Base interactions energy: -340.922 where: short stacking energy: -146.939 Base-Backbone interact. energy: 0.687 local terms energy: -147.011407 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -785.823486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.823486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.823486 (E_RNA) where: Base-Base interactions energy: -551.901 where: short stacking energy: -239.181 Base-Backbone interact. energy: -0.081 local terms energy: -233.841697 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -734.174931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.174931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.174931 (E_RNA) where: Base-Base interactions energy: -505.263 where: short stacking energy: -214.072 Base-Backbone interact. energy: -2.248 local terms energy: -226.664353 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -62.483 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -756.273245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.273245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.273245 (E_RNA) where: Base-Base interactions energy: -540.919 where: short stacking energy: -230.297 Base-Backbone interact. energy: -0.195 local terms energy: -215.159580 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -64.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -695.438954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.438954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.438954 (E_RNA) where: Base-Base interactions energy: -509.219 where: short stacking energy: -205.088 Base-Backbone interact. energy: 0.126 local terms energy: -186.346508 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -638.627764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.627764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.627764 (E_RNA) where: Base-Base interactions energy: -446.057 where: short stacking energy: -195.297 Base-Backbone interact. energy: -1.172 local terms energy: -191.398545 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -54.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -595.339472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.339472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.339472 (E_RNA) where: Base-Base interactions energy: -408.356 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.835 local terms energy: -186.148580 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -44.536 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -529.720522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.720522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.720522 (E_RNA) where: Base-Base interactions energy: -370.280 where: short stacking energy: -150.862 Base-Backbone interact. energy: 2.931 local terms energy: -162.371135 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -24.111 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: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -538.493539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.493539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.493539 (E_RNA) where: Base-Base interactions energy: -359.812 where: short stacking energy: -162.215 Base-Backbone interact. energy: 0.890 local terms energy: -179.571064 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -530.359688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.359688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.359688 (E_RNA) where: Base-Base interactions energy: -359.778 where: short stacking energy: -153.634 Base-Backbone interact. energy: 0.360 local terms energy: -170.941864 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -414.007327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.007327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.007327 (E_RNA) where: Base-Base interactions energy: -256.036 where: short stacking energy: -127.781 Base-Backbone interact. energy: 1.227 local terms energy: -159.198851 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -785.338598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.338598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.338598 (E_RNA) where: Base-Base interactions energy: -557.705 where: short stacking energy: -232.946 Base-Backbone interact. energy: -0.464 local terms energy: -227.169827 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -787.119690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.119690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.119690 (E_RNA) where: Base-Base interactions energy: -557.476 where: short stacking energy: -242.472 Base-Backbone interact. energy: 0.369 local terms energy: -230.011985 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -66.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -720.911693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.911693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.911693 (E_RNA) where: Base-Base interactions energy: -510.970 where: short stacking energy: -213.199 Base-Backbone interact. energy: 1.178 local terms energy: -211.119882 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -53.173 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -705.726399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.726399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.726399 (E_RNA) where: Base-Base interactions energy: -500.122 where: short stacking energy: -199.274 Base-Backbone interact. energy: -0.986 local terms energy: -204.617730 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -53.285 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: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -645.662754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.662754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.662754 (E_RNA) where: Base-Base interactions energy: -446.136 where: short stacking energy: -191.124 Base-Backbone interact. energy: -0.903 local terms energy: -198.623297 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -577.980983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.980983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980983 (E_RNA) where: Base-Base interactions energy: -395.097 where: short stacking energy: -170.910 Base-Backbone interact. energy: -1.017 local terms energy: -181.866870 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -36.852 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: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -534.373926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.373926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.373926 (E_RNA) where: Base-Base interactions energy: -353.093 where: short stacking energy: -155.935 Base-Backbone interact. energy: 0.695 local terms energy: -181.975836 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -534.436646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.436646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.436646 (E_RNA) where: Base-Base interactions energy: -369.149 where: short stacking energy: -164.389 Base-Backbone interact. energy: 4.372 local terms energy: -169.659744 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -542.097670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.097670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.097670 (E_RNA) where: Base-Base interactions energy: -380.389 where: short stacking energy: -170.260 Base-Backbone interact. energy: -1.652 local terms energy: -160.057287 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -37.997 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -403.068598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.068598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.068598 (E_RNA) where: Base-Base interactions energy: -263.924 where: short stacking energy: -128.819 Base-Backbone interact. energy: -0.518 local terms energy: -138.626540 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -792.939365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.939365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.939365 (E_RNA) where: Base-Base interactions energy: -553.382 where: short stacking energy: -239.900 Base-Backbone interact. energy: -1.415 local terms energy: -238.142528 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -71.558 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: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -789.855791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.855791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.855791 (E_RNA) where: Base-Base interactions energy: -559.370 where: short stacking energy: -239.979 Base-Backbone interact. energy: -0.999 local terms energy: -229.487188 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -63.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -720.016979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.016979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.016979 (E_RNA) where: Base-Base interactions energy: -518.506 where: short stacking energy: -200.809 Base-Backbone interact. energy: -0.631 local terms energy: -200.879546 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -700.666647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.666647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.666647 (E_RNA) where: Base-Base interactions energy: -494.843 where: short stacking energy: -209.841 Base-Backbone interact. energy: -0.631 local terms energy: -205.192750 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -50.814 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: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -627.599045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.599045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.599045 (E_RNA) where: Base-Base interactions energy: -437.567 where: short stacking energy: -188.229 Base-Backbone interact. energy: -3.005 local terms energy: -187.027026 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -46.223 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: 270 Temperature: 1.150000 Total energy: -637.121261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.121261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.121261 (E_RNA) where: Base-Base interactions energy: -450.266 where: short stacking energy: -181.205 Base-Backbone interact. energy: 0.880 local terms energy: -187.735042 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -564.416287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.416287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.416287 (E_RNA) where: Base-Base interactions energy: -382.455 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.835 local terms energy: -181.126770 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -529.263454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.263454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.263454 (E_RNA) where: Base-Base interactions energy: -391.175 where: short stacking energy: -160.776 Base-Backbone interact. energy: 1.109 local terms energy: -139.196709 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -523.681745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.681745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.681745 (E_RNA) where: Base-Base interactions energy: -368.469 where: short stacking energy: -170.201 Base-Backbone interact. energy: -1.364 local terms energy: -153.848421 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -429.488673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.488673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.488673 (E_RNA) where: Base-Base interactions energy: -274.215 where: short stacking energy: -140.673 Base-Backbone interact. energy: 1.493 local terms energy: -156.766734 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -20.470 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: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -802.668926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.668926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.668926 (E_RNA) where: Base-Base interactions energy: -570.445 where: short stacking energy: -236.128 Base-Backbone interact. energy: -0.928 local terms energy: -231.296114 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -65.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -784.988791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.988791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.988791 (E_RNA) where: Base-Base interactions energy: -557.356 where: short stacking energy: -236.905 Base-Backbone interact. energy: -0.662 local terms energy: -226.970722 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -719.455944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.455944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.455944 (E_RNA) where: Base-Base interactions energy: -532.637 where: short stacking energy: -204.437 Base-Backbone interact. energy: -0.776 local terms energy: -186.042893 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -693.330532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.330532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.330532 (E_RNA) where: Base-Base interactions energy: -486.290 where: short stacking energy: -199.078 Base-Backbone interact. energy: -1.078 local terms energy: -205.962693 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -606.656275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.656275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.656275 (E_RNA) where: Base-Base interactions energy: -434.019 where: short stacking energy: -183.642 Base-Backbone interact. energy: -1.017 local terms energy: -171.620229 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -582.793344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.793344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.793344 (E_RNA) where: Base-Base interactions energy: -393.020 where: short stacking energy: -170.518 Base-Backbone interact. energy: 0.499 local terms energy: -190.271693 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -633.941597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.941597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.941597 (E_RNA) where: Base-Base interactions energy: -440.008 where: short stacking energy: -188.263 Base-Backbone interact. energy: -1.120 local terms energy: -192.813338 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -550.069830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.069830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.069830 (E_RNA) where: Base-Base interactions energy: -385.179 where: short stacking energy: -164.543 Base-Backbone interact. energy: 0.170 local terms energy: -165.060744 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -504.205783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.205783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.205783 (E_RNA) where: Base-Base interactions energy: -352.975 where: short stacking energy: -165.693 Base-Backbone interact. energy: 4.330 local terms energy: -155.560687 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -37.723 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: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -416.778136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.778136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.778136 (E_RNA) where: Base-Base interactions energy: -271.403 where: short stacking energy: -128.691 Base-Backbone interact. energy: 0.044 local terms energy: -145.418592 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -792.415841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.415841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.415841 (E_RNA) where: Base-Base interactions energy: -562.026 where: short stacking energy: -240.764 Base-Backbone interact. energy: -0.335 local terms energy: -230.055585 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -72.093 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: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -785.328564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.328564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.328564 (E_RNA) where: Base-Base interactions energy: -553.414 where: short stacking energy: -235.602 Base-Backbone interact. energy: -0.570 local terms energy: -231.344105 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -720.261715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.261715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.261715 (E_RNA) where: Base-Base interactions energy: -507.064 where: short stacking energy: -214.725 Base-Backbone interact. energy: -0.358 local terms energy: -212.839574 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -721.981524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.981524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.981524 (E_RNA) where: Base-Base interactions energy: -537.925 where: short stacking energy: -203.283 Base-Backbone interact. energy: 1.948 local terms energy: -186.004113 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -43.972 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -613.906355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.906355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.906355 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -194.834 Base-Backbone interact. energy: 0.950 local terms energy: -201.537571 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -49.089 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: 272 Temperature: 1.150000 Total energy: -563.645899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.645899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.645899 (E_RNA) where: Base-Base interactions energy: -386.620 where: short stacking energy: -178.061 Base-Backbone interact. energy: 0.843 local terms energy: -177.868988 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -608.939026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.939026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.939026 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -169.878 Base-Backbone interact. energy: -0.761 local terms energy: -192.010197 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -46.595 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: 272 Temperature: 1.250000 Total energy: -549.421060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.421060 (E_RNA) where: Base-Base interactions energy: -385.073 where: short stacking energy: -165.497 Base-Backbone interact. energy: 0.761 local terms energy: -165.109286 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -470.668028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.668028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.668028 (E_RNA) where: Base-Base interactions energy: -331.803 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.288 local terms energy: -138.576517 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -18.043 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: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -421.126102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.126102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.126102 (E_RNA) where: Base-Base interactions energy: -285.063 where: short stacking energy: -128.383 Base-Backbone interact. energy: 0.014 local terms energy: -136.076378 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -782.643843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.643843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.643843 (E_RNA) where: Base-Base interactions energy: -548.307 where: short stacking energy: -242.660 Base-Backbone interact. energy: -0.227 local terms energy: -234.109219 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -69.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -786.137781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.137781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.137781 (E_RNA) where: Base-Base interactions energy: -560.050 where: short stacking energy: -242.822 Base-Backbone interact. energy: 0.887 local terms energy: -226.974601 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -64.140 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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -733.616170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.616170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.616170 (E_RNA) where: Base-Base interactions energy: -519.983 where: short stacking energy: -216.043 Base-Backbone interact. energy: -0.961 local terms energy: -212.671808 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -58.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -711.192588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.192588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.192588 (E_RNA) where: Base-Base interactions energy: -511.399 where: short stacking energy: -208.853 Base-Backbone interact. energy: -0.287 local terms energy: -199.506293 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -606.704772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.704772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704772 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -167.505 Base-Backbone interact. energy: -2.187 local terms energy: -178.451920 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -628.005979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.005979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.005979 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -183.761 Base-Backbone interact. energy: -0.851 local terms energy: -190.875605 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.584 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: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -549.614349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.614349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.614349 (E_RNA) where: Base-Base interactions energy: -369.257 where: short stacking energy: -157.929 Base-Backbone interact. energy: -1.031 local terms energy: -179.326403 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -585.810191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.810191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.810191 (E_RNA) where: Base-Base interactions energy: -410.970 where: short stacking energy: -168.828 Base-Backbone interact. energy: -2.352 local terms energy: -172.488830 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -452.701752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.701752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.701752 (E_RNA) where: Base-Base interactions energy: -290.890 where: short stacking energy: -124.808 Base-Backbone interact. energy: -0.197 local terms energy: -161.614807 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -379.826735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.826735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.826735 (E_RNA) where: Base-Base interactions energy: -232.006 where: short stacking energy: -103.348 Base-Backbone interact. energy: -1.221 local terms energy: -146.599610 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -17.651 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -791.473816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.473816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.473816 (E_RNA) where: Base-Base interactions energy: -565.198 where: short stacking energy: -236.768 Base-Backbone interact. energy: 0.534 local terms energy: -226.810549 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -69.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -774.667638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.667638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.667638 (E_RNA) where: Base-Base interactions energy: -551.387 where: short stacking energy: -235.416 Base-Backbone interact. energy: -1.425 local terms energy: -221.855581 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -67.483 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -744.984343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.984343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.984343 (E_RNA) where: Base-Base interactions energy: -535.601 where: short stacking energy: -224.607 Base-Backbone interact. energy: -0.378 local terms energy: -209.005926 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -58.350 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -719.388797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.388797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.388797 (E_RNA) where: Base-Base interactions energy: -531.368 where: short stacking energy: -202.356 Base-Backbone interact. energy: -0.980 local terms energy: -187.039880 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -48.261 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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -669.566106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.566106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.566106 (E_RNA) where: Base-Base interactions energy: -469.715 where: short stacking energy: -203.824 Base-Backbone interact. energy: 0.337 local terms energy: -200.187387 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -60.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -611.889667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.889667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.889667 (E_RNA) where: Base-Base interactions energy: -439.594 where: short stacking energy: -188.465 Base-Backbone interact. energy: -0.888 local terms energy: -171.408142 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -558.564692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.564692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.564692 (E_RNA) where: Base-Base interactions energy: -381.488 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.218 local terms energy: -176.858993 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -560.100316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.100316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.100316 (E_RNA) where: Base-Base interactions energy: -392.529 where: short stacking energy: -167.777 Base-Backbone interact. energy: -1.205 local terms energy: -166.366828 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -497.085143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.085143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.085143 (E_RNA) where: Base-Base interactions energy: -328.702 where: short stacking energy: -138.919 Base-Backbone interact. energy: -1.405 local terms energy: -166.978489 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -360.935861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.935861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.935861 (E_RNA) where: Base-Base interactions energy: -238.508 where: short stacking energy: -98.121 Base-Backbone interact. energy: -1.231 local terms energy: -121.197312 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -785.133188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.133188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.133188 (E_RNA) where: Base-Base interactions energy: -550.928 where: short stacking energy: -239.933 Base-Backbone interact. energy: -0.544 local terms energy: -233.660999 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -63.854 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: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -772.279587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.279587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.279587 (E_RNA) where: Base-Base interactions energy: -539.959 where: short stacking energy: -233.152 Base-Backbone interact. energy: -0.016 local terms energy: -232.303976 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -70.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -707.033178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.033178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.033178 (E_RNA) where: Base-Base interactions energy: -489.896 where: short stacking energy: -207.102 Base-Backbone interact. energy: -1.431 local terms energy: -215.706237 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -682.902633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.902633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.902633 (E_RNA) where: Base-Base interactions energy: -491.600 where: short stacking energy: -208.692 Base-Backbone interact. energy: -0.944 local terms energy: -190.358217 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -54.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -699.946789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.946789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.946789 (E_RNA) where: Base-Base interactions energy: -509.056 where: short stacking energy: -200.763 Base-Backbone interact. energy: -1.970 local terms energy: -188.920663 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.972 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: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -606.241147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.241147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.241147 (E_RNA) where: Base-Base interactions energy: -422.199 where: short stacking energy: -188.632 Base-Backbone interact. energy: -2.043 local terms energy: -181.998558 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -545.476823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.476823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.476823 (E_RNA) where: Base-Base interactions energy: -363.052 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.066 local terms energy: -182.358880 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -37.055 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: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -512.848273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.848273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.848273 (E_RNA) where: Base-Base interactions energy: -338.689 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.951 local terms energy: -173.208258 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -32.394 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: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -522.705654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.705654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.705654 (E_RNA) where: Base-Base interactions energy: -370.502 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.595 local terms energy: -151.609330 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -26.805 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: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -362.595035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.595035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.595035 (E_RNA) where: Base-Base interactions energy: -234.986 where: short stacking energy: -111.091 Base-Backbone interact. energy: 0.052 local terms energy: -127.660409 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -13.195 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: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -793.859463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.859463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.859463 (E_RNA) where: Base-Base interactions energy: -567.913 where: short stacking energy: -245.170 Base-Backbone interact. energy: -0.131 local terms energy: -225.815300 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -68.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -777.069375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.069375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.069375 (E_RNA) where: Base-Base interactions energy: -549.906 where: short stacking energy: -233.528 Base-Backbone interact. energy: -0.726 local terms energy: -226.437389 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -67.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -716.779378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.779378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.779378 (E_RNA) where: Base-Base interactions energy: -512.689 where: short stacking energy: -214.753 Base-Backbone interact. energy: -1.328 local terms energy: -202.762382 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -656.604107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.604107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.604107 (E_RNA) where: Base-Base interactions energy: -454.943 where: short stacking energy: -190.631 Base-Backbone interact. energy: -0.396 local terms energy: -201.265762 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -705.395098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.395098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.395098 (E_RNA) where: Base-Base interactions energy: -511.093 where: short stacking energy: -204.307 Base-Backbone interact. energy: -1.750 local terms energy: -192.552525 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -607.937070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.937070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.937070 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -183.314 Base-Backbone interact. energy: 2.080 local terms energy: -183.887985 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -557.059905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.059905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.059905 (E_RNA) where: Base-Base interactions energy: -381.391 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.117 local terms energy: -175.551238 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -511.957169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.957169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.957169 (E_RNA) where: Base-Base interactions energy: -333.364 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.733 local terms energy: -177.859743 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -35.758 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: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -529.241180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.241180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.241180 (E_RNA) where: Base-Base interactions energy: -361.680 where: short stacking energy: -155.210 Base-Backbone interact. energy: -1.119 local terms energy: -166.442686 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -367.604615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.604615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.604615 (E_RNA) where: Base-Base interactions energy: -221.051 where: short stacking energy: -90.634 Base-Backbone interact. energy: -0.594 local terms energy: -145.959595 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -787.893724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.893724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.893724 (E_RNA) where: Base-Base interactions energy: -548.876 where: short stacking energy: -243.394 Base-Backbone interact. energy: -0.657 local terms energy: -238.360967 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -71.097 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: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -786.208454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.208454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.208454 (E_RNA) where: Base-Base interactions energy: -550.489 where: short stacking energy: -239.848 Base-Backbone interact. energy: -1.202 local terms energy: -234.517622 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -68.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -717.070450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.070450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.070450 (E_RNA) where: Base-Base interactions energy: -511.822 where: short stacking energy: -217.193 Base-Backbone interact. energy: -0.278 local terms energy: -204.970526 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -55.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -732.891403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.891403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.891403 (E_RNA) where: Base-Base interactions energy: -535.753 where: short stacking energy: -201.247 Base-Backbone interact. energy: -1.175 local terms energy: -195.963588 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -673.351552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.351552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.351552 (E_RNA) where: Base-Base interactions energy: -470.371 where: short stacking energy: -207.368 Base-Backbone interact. energy: -0.131 local terms energy: -202.849262 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -602.982964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.982964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982964 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -177.880 Base-Backbone interact. energy: 0.220 local terms energy: -177.950968 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -556.022282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.022282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.022282 (E_RNA) where: Base-Base interactions energy: -380.725 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.637 local terms energy: -174.659664 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -519.287053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.287053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.287053 (E_RNA) where: Base-Base interactions energy: -343.690 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.768 local terms energy: -174.829724 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -435.083576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.083576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.083576 (E_RNA) where: Base-Base interactions energy: -277.363 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.213 local terms energy: -157.507917 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -33.596 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: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -378.327208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.327208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.327208 (E_RNA) where: Base-Base interactions energy: -249.656 where: short stacking energy: -104.846 Base-Backbone interact. energy: -0.228 local terms energy: -128.443181 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -8.616 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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -773.992282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.992282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.992282 (E_RNA) where: Base-Base interactions energy: -544.591 where: short stacking energy: -243.033 Base-Backbone interact. energy: -0.034 local terms energy: -229.367313 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -66.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -792.533071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.533071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.533071 (E_RNA) where: Base-Base interactions energy: -558.441 where: short stacking energy: -229.596 Base-Backbone interact. energy: -0.115 local terms energy: -233.977026 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -67.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -724.124168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.124168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.124168 (E_RNA) where: Base-Base interactions energy: -537.688 where: short stacking energy: -206.133 Base-Backbone interact. energy: 0.087 local terms energy: -186.523463 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -716.429536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.429536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.429536 (E_RNA) where: Base-Base interactions energy: -506.887 where: short stacking energy: -213.464 Base-Backbone interact. energy: -0.522 local terms energy: -209.020785 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -56.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -654.629949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.629949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.629949 (E_RNA) where: Base-Base interactions energy: -463.191 where: short stacking energy: -213.885 Base-Backbone interact. energy: 1.696 local terms energy: -193.134397 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -610.383174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.383174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.383174 (E_RNA) where: Base-Base interactions energy: -429.646 where: short stacking energy: -187.009 Base-Backbone interact. energy: -1.134 local terms energy: -179.602903 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -45.498 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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -564.744239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.744239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.744239 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.225 local terms energy: -167.772386 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -524.952491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.952491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.952491 (E_RNA) where: Base-Base interactions energy: -357.764 where: short stacking energy: -168.208 Base-Backbone interact. energy: 1.360 local terms energy: -168.548780 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -484.350144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.350144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.350144 (E_RNA) where: Base-Base interactions energy: -338.834 where: short stacking energy: -127.919 Base-Backbone interact. energy: 0.038 local terms energy: -145.553893 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -29.963 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: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -356.524871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.524871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.524871 (E_RNA) where: Base-Base interactions energy: -215.164 where: short stacking energy: -94.990 Base-Backbone interact. energy: -0.667 local terms energy: -140.694324 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -765.818634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.818634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.818634 (E_RNA) where: Base-Base interactions energy: -535.447 where: short stacking energy: -222.999 Base-Backbone interact. energy: -0.372 local terms energy: -229.999331 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -66.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -748.833633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.833633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.833633 (E_RNA) where: Base-Base interactions energy: -548.958 where: short stacking energy: -210.661 Base-Backbone interact. energy: -3.043 local terms energy: -196.832477 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -763.837634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.837634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.837634 (E_RNA) where: Base-Base interactions energy: -540.028 where: short stacking energy: -233.481 Base-Backbone interact. energy: -0.514 local terms energy: -223.295758 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -65.475 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: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -725.265165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.265165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.265165 (E_RNA) where: Base-Base interactions energy: -514.135 where: short stacking energy: -214.869 Base-Backbone interact. energy: -0.482 local terms energy: -210.648513 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -59.308 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: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -656.195488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.195488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.195488 (E_RNA) where: Base-Base interactions energy: -462.816 where: short stacking energy: -199.155 Base-Backbone interact. energy: -0.558 local terms energy: -192.820857 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -53.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -599.234183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.234183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.234183 (E_RNA) where: Base-Base interactions energy: -400.012 where: short stacking energy: -178.031 Base-Backbone interact. energy: -0.742 local terms energy: -198.479700 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -576.701454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.701454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.701454 (E_RNA) where: Base-Base interactions energy: -398.613 where: short stacking energy: -164.075 Base-Backbone interact. energy: -2.676 local terms energy: -175.412936 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -504.979952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.979952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.979952 (E_RNA) where: Base-Base interactions energy: -356.019 where: short stacking energy: -147.859 Base-Backbone interact. energy: -0.862 local terms energy: -148.099471 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -458.309484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.309484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.309484 (E_RNA) where: Base-Base interactions energy: -303.437 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.396 local terms energy: -154.476603 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -24.863 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: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -431.261237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.261237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.261237 (E_RNA) where: Base-Base interactions energy: -284.514 where: short stacking energy: -117.349 Base-Backbone interact. energy: -0.516 local terms energy: -146.231236 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -766.504745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.504745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.504745 (E_RNA) where: Base-Base interactions energy: -547.569 where: short stacking energy: -222.624 Base-Backbone interact. energy: -0.542 local terms energy: -218.393370 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -60.181 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: 280 Temperature: 0.950000 Total energy: -750.815753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.815753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.815753 (E_RNA) where: Base-Base interactions energy: -557.460 where: short stacking energy: -207.988 Base-Backbone interact. energy: -1.121 local terms energy: -192.235509 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -46.829 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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -759.883148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.883148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.883148 (E_RNA) where: Base-Base interactions energy: -542.650 where: short stacking energy: -231.907 Base-Backbone interact. energy: -0.105 local terms energy: -217.127931 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -69.167 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -720.542756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.542756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.542756 (E_RNA) where: Base-Base interactions energy: -503.596 where: short stacking energy: -218.084 Base-Backbone interact. energy: 0.924 local terms energy: -217.870310 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -56.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -644.921138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.921138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.921138 (E_RNA) where: Base-Base interactions energy: -454.185 where: short stacking energy: -197.584 Base-Backbone interact. energy: -0.063 local terms energy: -190.673511 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -630.105992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.105992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.105992 (E_RNA) where: Base-Base interactions energy: -444.946 where: short stacking energy: -183.059 Base-Backbone interact. energy: 2.108 local terms energy: -187.268226 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -42.639 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: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -536.727094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.727094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.727094 (E_RNA) where: Base-Base interactions energy: -363.112 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.201 local terms energy: -173.413401 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -558.303872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.303872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.303872 (E_RNA) where: Base-Base interactions energy: -395.204 where: short stacking energy: -160.670 Base-Backbone interact. energy: -1.018 local terms energy: -162.082090 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -461.639571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.639571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.639571 (E_RNA) where: Base-Base interactions energy: -316.144 where: short stacking energy: -138.915 Base-Backbone interact. energy: -0.264 local terms energy: -145.232303 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -472.374064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.374064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.374064 (E_RNA) where: Base-Base interactions energy: -312.377 where: short stacking energy: -132.681 Base-Backbone interact. energy: -1.872 local terms energy: -158.125330 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -772.097126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.097126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.097126 (E_RNA) where: Base-Base interactions energy: -544.984 where: short stacking energy: -225.169 Base-Backbone interact. energy: -1.454 local terms energy: -225.658942 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -769.966463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.966463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.966463 (E_RNA) where: Base-Base interactions energy: -545.475 where: short stacking energy: -237.834 Base-Backbone interact. energy: -0.158 local terms energy: -224.333486 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -65.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -752.784234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.784234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.784234 (E_RNA) where: Base-Base interactions energy: -543.984 where: short stacking energy: -206.633 Base-Backbone interact. energy: -0.721 local terms energy: -208.079002 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -707.282201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.282201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.282201 (E_RNA) where: Base-Base interactions energy: -496.435 where: short stacking energy: -206.156 Base-Backbone interact. energy: -0.430 local terms energy: -210.416934 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -55.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -655.644321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.644321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.644321 (E_RNA) where: Base-Base interactions energy: -458.220 where: short stacking energy: -193.412 Base-Backbone interact. energy: 2.587 local terms energy: -200.011361 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -54.785 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -638.867760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.867760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.867760 (E_RNA) where: Base-Base interactions energy: -448.015 where: short stacking energy: -194.991 Base-Backbone interact. energy: -1.234 local terms energy: -189.619112 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -572.336096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.336096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.336096 (E_RNA) where: Base-Base interactions energy: -397.323 where: short stacking energy: -177.696 Base-Backbone interact. energy: -0.355 local terms energy: -174.658305 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -506.328054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.328054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.328054 (E_RNA) where: Base-Base interactions energy: -351.478 where: short stacking energy: -160.288 Base-Backbone interact. energy: 0.930 local terms energy: -155.779865 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -470.191636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.191636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.191636 (E_RNA) where: Base-Base interactions energy: -321.079 where: short stacking energy: -138.910 Base-Backbone interact. energy: -0.781 local terms energy: -148.331492 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -417.562769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.562769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.562769 (E_RNA) where: Base-Base interactions energy: -289.409 where: short stacking energy: -114.034 Base-Backbone interact. energy: 3.765 local terms energy: -131.918639 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -21.223 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -785.863135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.863135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.863135 (E_RNA) where: Base-Base interactions energy: -562.780 where: short stacking energy: -235.912 Base-Backbone interact. energy: 0.479 local terms energy: -223.561715 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -65.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -758.430845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.430845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.430845 (E_RNA) where: Base-Base interactions energy: -536.440 where: short stacking energy: -212.007 Base-Backbone interact. energy: -0.440 local terms energy: -221.550464 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -61.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -744.913686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.913686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.913686 (E_RNA) where: Base-Base interactions energy: -549.964 where: short stacking energy: -200.078 Base-Backbone interact. energy: 1.006 local terms energy: -195.955440 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -717.947817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.947817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.947817 (E_RNA) where: Base-Base interactions energy: -507.575 where: short stacking energy: -224.607 Base-Backbone interact. energy: -0.329 local terms energy: -210.043280 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -61.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -641.885229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.885229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.885229 (E_RNA) where: Base-Base interactions energy: -457.719 where: short stacking energy: -191.891 Base-Backbone interact. energy: -0.545 local terms energy: -183.621846 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -636.052619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.052619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.052619 (E_RNA) where: Base-Base interactions energy: -441.999 where: short stacking energy: -190.512 Base-Backbone interact. energy: -0.165 local terms energy: -193.888127 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -527.573550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.573550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.573550 (E_RNA) where: Base-Base interactions energy: -360.326 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.859 local terms energy: -166.388212 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -45.001 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: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -523.510983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.510983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.510983 (E_RNA) where: Base-Base interactions energy: -376.902 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.386 local terms energy: -146.223238 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -32.519 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: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -477.703332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.703332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.703332 (E_RNA) where: Base-Base interactions energy: -332.744 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.199 local terms energy: -144.759819 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -27.642 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: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -403.985049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.985049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.985049 (E_RNA) where: Base-Base interactions energy: -255.467 where: short stacking energy: -116.826 Base-Backbone interact. energy: -0.484 local terms energy: -148.034197 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -23.978 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: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -787.202613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.202613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.202613 (E_RNA) where: Base-Base interactions energy: -560.770 where: short stacking energy: -235.602 Base-Backbone interact. energy: -0.274 local terms energy: -226.158633 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -64.117 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -766.923802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.923802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.923802 (E_RNA) where: Base-Base interactions energy: -539.571 where: short stacking energy: -227.771 Base-Backbone interact. energy: -1.477 local terms energy: -225.875584 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -61.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -750.749723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.749723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.749723 (E_RNA) where: Base-Base interactions energy: -543.575 where: short stacking energy: -201.102 Base-Backbone interact. energy: -0.704 local terms energy: -206.470469 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -647.801249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.801249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.801249 (E_RNA) where: Base-Base interactions energy: -439.459 where: short stacking energy: -194.129 Base-Backbone interact. energy: 0.133 local terms energy: -208.475357 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -57.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -689.819152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.819152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.819152 (E_RNA) where: Base-Base interactions energy: -486.361 where: short stacking energy: -206.293 Base-Backbone interact. energy: -0.217 local terms energy: -203.241046 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -642.162686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.162686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.162686 (E_RNA) where: Base-Base interactions energy: -459.010 where: short stacking energy: -188.364 Base-Backbone interact. energy: -0.746 local terms energy: -182.406382 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -550.950909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.950909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.950909 (E_RNA) where: Base-Base interactions energy: -378.429 where: short stacking energy: -173.309 Base-Backbone interact. energy: 0.067 local terms energy: -172.588335 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -549.106456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.106456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.106456 (E_RNA) where: Base-Base interactions energy: -374.994 where: short stacking energy: -137.636 Base-Backbone interact. energy: 1.978 local terms energy: -176.090629 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -33.364 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -454.565051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.565051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.565051 (E_RNA) where: Base-Base interactions energy: -300.197 where: short stacking energy: -125.405 Base-Backbone interact. energy: -1.706 local terms energy: -152.661675 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -428.234331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.234331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.234331 (E_RNA) where: Base-Base interactions energy: -282.261 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.836 local terms energy: -145.137689 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -797.199598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.199598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.199598 (E_RNA) where: Base-Base interactions energy: -568.799 where: short stacking energy: -244.884 Base-Backbone interact. energy: -0.741 local terms energy: -227.659579 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -769.844834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.844834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.844834 (E_RNA) where: Base-Base interactions energy: -550.776 where: short stacking energy: -235.345 Base-Backbone interact. energy: 0.335 local terms energy: -219.403519 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -66.578 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: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -755.813627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.813627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.813627 (E_RNA) where: Base-Base interactions energy: -570.661 where: short stacking energy: -209.842 Base-Backbone interact. energy: 5.147 local terms energy: -190.299962 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -642.152484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.152484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.152484 (E_RNA) where: Base-Base interactions energy: -439.027 where: short stacking energy: -193.879 Base-Backbone interact. energy: 0.336 local terms energy: -203.461493 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -51.367 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -683.899846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.899846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.899846 (E_RNA) where: Base-Base interactions energy: -485.563 where: short stacking energy: -191.504 Base-Backbone interact. energy: -0.871 local terms energy: -197.466701 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -643.669550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.669550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.669550 (E_RNA) where: Base-Base interactions energy: -448.687 where: short stacking energy: -203.795 Base-Backbone interact. energy: -0.967 local terms energy: -194.014952 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -549.348651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.348651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.348651 (E_RNA) where: Base-Base interactions energy: -378.423 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.517 local terms energy: -170.408694 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -39.362 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: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -528.469044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.469044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.469044 (E_RNA) where: Base-Base interactions energy: -357.698 where: short stacking energy: -149.219 Base-Backbone interact. energy: -1.194 local terms energy: -169.578011 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -34.223 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -496.042854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.042854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.042854 (E_RNA) where: Base-Base interactions energy: -348.748 where: short stacking energy: -138.129 Base-Backbone interact. energy: 0.821 local terms energy: -148.116476 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -19.139 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -458.549499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.549499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.549499 (E_RNA) where: Base-Base interactions energy: -314.685 where: short stacking energy: -127.587 Base-Backbone interact. energy: -0.990 local terms energy: -142.874502 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -785.128892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.128892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.128892 (E_RNA) where: Base-Base interactions energy: -562.957 where: short stacking energy: -250.574 Base-Backbone interact. energy: 2.007 local terms energy: -224.178749 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -63.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -780.105315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.105315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.105315 (E_RNA) where: Base-Base interactions energy: -554.646 where: short stacking energy: -225.250 Base-Backbone interact. energy: -0.327 local terms energy: -225.132767 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -64.674 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: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -738.061705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.061705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.061705 (E_RNA) where: Base-Base interactions energy: -528.552 where: short stacking energy: -208.976 Base-Backbone interact. energy: -0.886 local terms energy: -208.624136 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -54.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -719.391447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.391447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.391447 (E_RNA) where: Base-Base interactions energy: -520.610 where: short stacking energy: -222.634 Base-Backbone interact. energy: -1.344 local terms energy: -197.437453 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -61.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -642.286410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.286410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.286410 (E_RNA) where: Base-Base interactions energy: -446.469 where: short stacking energy: -192.136 Base-Backbone interact. energy: -0.709 local terms energy: -195.108851 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -51.332 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: 285 Temperature: 1.150000 Total energy: -617.732052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.732052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.732052 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -189.212 Base-Backbone interact. energy: 0.517 local terms energy: -191.398466 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -559.273175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.273175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.273175 (E_RNA) where: Base-Base interactions energy: -400.637 where: short stacking energy: -180.595 Base-Backbone interact. energy: -1.198 local terms energy: -157.437845 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -496.737237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.737237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.737237 (E_RNA) where: Base-Base interactions energy: -333.994 where: short stacking energy: -151.796 Base-Backbone interact. energy: 2.355 local terms energy: -165.098086 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -497.937989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.937989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.937989 (E_RNA) where: Base-Base interactions energy: -332.751 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.790 local terms energy: -164.396904 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -436.333321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.333321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.333321 (E_RNA) where: Base-Base interactions energy: -290.945 where: short stacking energy: -118.808 Base-Backbone interact. energy: -1.094 local terms energy: -144.294034 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -21.578 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: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -792.614321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.614321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.614321 (E_RNA) where: Base-Base interactions energy: -558.862 where: short stacking energy: -229.386 Base-Backbone interact. energy: -0.700 local terms energy: -233.052369 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -70.286 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: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -771.009317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.009317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.009317 (E_RNA) where: Base-Base interactions energy: -540.825 where: short stacking energy: -233.362 Base-Backbone interact. energy: -0.596 local terms energy: -229.587425 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -739.532529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.532529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.532529 (E_RNA) where: Base-Base interactions energy: -518.585 where: short stacking energy: -214.235 Base-Backbone interact. energy: -0.817 local terms energy: -220.129542 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -58.988 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -685.391203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.391203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.391203 (E_RNA) where: Base-Base interactions energy: -486.292 where: short stacking energy: -197.128 Base-Backbone interact. energy: -1.380 local terms energy: -197.718672 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -47.586 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: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -648.681316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.681316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.681316 (E_RNA) where: Base-Base interactions energy: -456.586 where: short stacking energy: -208.517 Base-Backbone interact. energy: -0.454 local terms energy: -191.641282 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -57.486 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: 286 Temperature: 1.150000 Total energy: -633.652757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.652757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.652757 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -184.123 Base-Backbone interact. energy: -1.132 local terms energy: -195.461692 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -50.564 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -564.471752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.471752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.471752 (E_RNA) where: Base-Base interactions energy: -386.146 where: short stacking energy: -168.179 Base-Backbone interact. energy: -1.025 local terms energy: -177.301098 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -517.564968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.564968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.564968 (E_RNA) where: Base-Base interactions energy: -366.451 where: short stacking energy: -134.951 Base-Backbone interact. energy: -1.564 local terms energy: -149.550021 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -20.312 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: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -478.005341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.005341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.005341 (E_RNA) where: Base-Base interactions energy: -323.912 where: short stacking energy: -132.218 Base-Backbone interact. energy: 1.244 local terms energy: -155.336968 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -437.651989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.651989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.651989 (E_RNA) where: Base-Base interactions energy: -280.707 where: short stacking energy: -133.949 Base-Backbone interact. energy: 0.551 local terms energy: -157.495963 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -32.406 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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -775.955334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.955334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.955334 (E_RNA) where: Base-Base interactions energy: -555.083 where: short stacking energy: -236.740 Base-Backbone interact. energy: -1.024 local terms energy: -219.848683 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -778.196032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.196032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.196032 (E_RNA) where: Base-Base interactions energy: -548.826 where: short stacking energy: -239.759 Base-Backbone interact. energy: -1.009 local terms energy: -228.361062 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -62.757 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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -743.641186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.641186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.641186 (E_RNA) where: Base-Base interactions energy: -539.507 where: short stacking energy: -219.921 Base-Backbone interact. energy: -1.104 local terms energy: -203.029510 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -62.947 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: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -702.490419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.490419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.490419 (E_RNA) where: Base-Base interactions energy: -505.511 where: short stacking energy: -188.907 Base-Backbone interact. energy: -1.274 local terms energy: -195.704763 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -45.880 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: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -638.288602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.288602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.288602 (E_RNA) where: Base-Base interactions energy: -441.817 where: short stacking energy: -183.930 Base-Backbone interact. energy: -0.446 local terms energy: -196.025421 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -52.256 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: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -633.621371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.621371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.621371 (E_RNA) where: Base-Base interactions energy: -448.612 where: short stacking energy: -195.260 Base-Backbone interact. energy: -0.783 local terms energy: -184.225970 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -551.448667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.448667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.448667 (E_RNA) where: Base-Base interactions energy: -383.801 where: short stacking energy: -164.827 Base-Backbone interact. energy: -1.525 local terms energy: -166.122903 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -498.119357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.119357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.119357 (E_RNA) where: Base-Base interactions energy: -356.410 where: short stacking energy: -146.504 Base-Backbone interact. energy: 0.395 local terms energy: -142.104971 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -463.597621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.597621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.597621 (E_RNA) where: Base-Base interactions energy: -316.760 where: short stacking energy: -133.393 Base-Backbone interact. energy: -0.981 local terms energy: -145.856252 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -501.942334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.942334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.942334 (E_RNA) where: Base-Base interactions energy: -348.682 where: short stacking energy: -146.594 Base-Backbone interact. energy: -0.823 local terms energy: -152.437290 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -783.375246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.375246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.375246 (E_RNA) where: Base-Base interactions energy: -555.230 where: short stacking energy: -229.969 Base-Backbone interact. energy: -0.392 local terms energy: -227.753087 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -69.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -774.439892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.439892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.439892 (E_RNA) where: Base-Base interactions energy: -555.213 where: short stacking energy: -234.418 Base-Backbone interact. energy: -0.661 local terms energy: -218.566014 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -64.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -742.500639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.500639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.500639 (E_RNA) where: Base-Base interactions energy: -538.165 where: short stacking energy: -222.511 Base-Backbone interact. energy: -0.362 local terms energy: -203.974077 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -57.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -696.508418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.508418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.508418 (E_RNA) where: Base-Base interactions energy: -500.774 where: short stacking energy: -193.916 Base-Backbone interact. energy: -2.800 local terms energy: -192.934874 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -647.901494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.901494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.901494 (E_RNA) where: Base-Base interactions energy: -451.876 where: short stacking energy: -194.890 Base-Backbone interact. energy: 1.142 local terms energy: -197.168205 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.568 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: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -603.142879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.142879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.142879 (E_RNA) where: Base-Base interactions energy: -410.529 where: short stacking energy: -174.456 Base-Backbone interact. energy: -1.606 local terms energy: -191.008323 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -567.082339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082339 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -165.036 Base-Backbone interact. energy: 2.580 local terms energy: -176.777379 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -487.588205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.588205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.588205 (E_RNA) where: Base-Base interactions energy: -343.134 where: short stacking energy: -142.725 Base-Backbone interact. energy: 3.886 local terms energy: -148.339981 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -27.068 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: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -508.633602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.633602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.633602 (E_RNA) where: Base-Base interactions energy: -353.206 where: short stacking energy: -151.973 Base-Backbone interact. energy: 1.050 local terms energy: -156.477856 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -474.929455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.929455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.929455 (E_RNA) where: Base-Base interactions energy: -325.312 where: short stacking energy: -128.617 Base-Backbone interact. energy: -0.606 local terms energy: -149.011234 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -790.837402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.837402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.837402 (E_RNA) where: Base-Base interactions energy: -556.170 where: short stacking energy: -237.151 Base-Backbone interact. energy: -0.836 local terms energy: -233.831498 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -66.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -771.221858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.221858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.221858 (E_RNA) where: Base-Base interactions energy: -549.496 where: short stacking energy: -232.543 Base-Backbone interact. energy: -1.180 local terms energy: -220.545371 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -704.292646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.292646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.292646 (E_RNA) where: Base-Base interactions energy: -496.140 where: short stacking energy: -207.843 Base-Backbone interact. energy: -0.616 local terms energy: -207.536282 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -668.286605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.286605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.286605 (E_RNA) where: Base-Base interactions energy: -479.557 where: short stacking energy: -175.310 Base-Backbone interact. energy: -2.667 local terms energy: -186.063020 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -42.889 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: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -651.432220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.432220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.432220 (E_RNA) where: Base-Base interactions energy: -441.952 where: short stacking energy: -198.038 Base-Backbone interact. energy: -0.830 local terms energy: -208.650046 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -60.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -653.792062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.792062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.792062 (E_RNA) where: Base-Base interactions energy: -465.939 where: short stacking energy: -199.783 Base-Backbone interact. energy: -0.696 local terms energy: -187.157167 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -589.061020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.061020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.061020 (E_RNA) where: Base-Base interactions energy: -396.902 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.432 local terms energy: -191.727395 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -51.424 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: 289 Temperature: 1.250000 Total energy: -509.436837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.436837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.436837 (E_RNA) where: Base-Base interactions energy: -357.851 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.312 local terms energy: -151.273814 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -463.343247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.343247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.343247 (E_RNA) where: Base-Base interactions energy: -310.286 where: short stacking energy: -134.941 Base-Backbone interact. energy: -0.537 local terms energy: -152.520606 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -24.792 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: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -459.146692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.146692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.146692 (E_RNA) where: Base-Base interactions energy: -313.183 where: short stacking energy: -129.840 Base-Backbone interact. energy: -1.179 local terms energy: -144.784868 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -24.122 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: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -799.399119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.399119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.399119 (E_RNA) where: Base-Base interactions energy: -575.603 where: short stacking energy: -229.250 Base-Backbone interact. energy: -0.209 local terms energy: -223.586723 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -62.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -768.952575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.952575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.952575 (E_RNA) where: Base-Base interactions energy: -556.695 where: short stacking energy: -238.188 Base-Backbone interact. energy: -0.737 local terms energy: -211.520635 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -61.497 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -698.749895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.749895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.749895 (E_RNA) where: Base-Base interactions energy: -508.492 where: short stacking energy: -190.193 Base-Backbone interact. energy: 0.697 local terms energy: -190.954893 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -44.987 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: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -722.566751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.566751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.566751 (E_RNA) where: Base-Base interactions energy: -502.632 where: short stacking energy: -209.575 Base-Backbone interact. energy: -0.645 local terms energy: -219.289950 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -59.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -656.690634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.690634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.690634 (E_RNA) where: Base-Base interactions energy: -457.415 where: short stacking energy: -203.127 Base-Backbone interact. energy: 0.025 local terms energy: -199.300701 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -615.672250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.672250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.672250 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -187.238 Base-Backbone interact. energy: -0.726 local terms energy: -190.624799 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -581.513190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.513190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.513190 (E_RNA) where: Base-Base interactions energy: -387.955 where: short stacking energy: -162.550 Base-Backbone interact. energy: -1.197 local terms energy: -192.360679 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -528.186879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.186879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.186879 (E_RNA) where: Base-Base interactions energy: -393.255 where: short stacking energy: -163.082 Base-Backbone interact. energy: 1.674 local terms energy: -136.605572 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -506.177057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.177057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.177057 (E_RNA) where: Base-Base interactions energy: -359.522 where: short stacking energy: -149.884 Base-Backbone interact. energy: -1.782 local terms energy: -144.873937 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -444.365927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.365927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.365927 (E_RNA) where: Base-Base interactions energy: -282.558 where: short stacking energy: -119.609 Base-Backbone interact. energy: -1.001 local terms energy: -160.807343 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -787.657244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.657244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.657244 (E_RNA) where: Base-Base interactions energy: -571.210 where: short stacking energy: -229.510 Base-Backbone interact. energy: -0.078 local terms energy: -216.369476 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -65.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -776.230298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.230298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.230298 (E_RNA) where: Base-Base interactions energy: -555.091 where: short stacking energy: -236.719 Base-Backbone interact. energy: -1.030 local terms energy: -220.109220 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -64.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -723.904565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.904565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.904565 (E_RNA) where: Base-Base interactions energy: -530.327 where: short stacking energy: -192.280 Base-Backbone interact. energy: 1.236 local terms energy: -194.813049 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -718.951344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.951344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.951344 (E_RNA) where: Base-Base interactions energy: -505.009 where: short stacking energy: -217.404 Base-Backbone interact. energy: -0.517 local terms energy: -213.425598 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -55.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -626.251539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.251539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.251539 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -188.523 Base-Backbone interact. energy: -0.700 local terms energy: -184.204634 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -45.179 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: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -607.714915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.714915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.714915 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -184.819 Base-Backbone interact. energy: 0.675 local terms energy: -176.846327 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -572.722705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.722705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.722705 (E_RNA) where: Base-Base interactions energy: -393.886 where: short stacking energy: -175.703 Base-Backbone interact. energy: 0.253 local terms energy: -179.090011 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -532.768265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.768265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.768265 (E_RNA) where: Base-Base interactions energy: -354.807 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.076 local terms energy: -177.884568 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -39.789 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: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -534.829979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.829979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829979 (E_RNA) where: Base-Base interactions energy: -370.022 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.477 local terms energy: -164.330908 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -463.477528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.477528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.477528 (E_RNA) where: Base-Base interactions energy: -316.687 where: short stacking energy: -134.015 Base-Backbone interact. energy: 1.004 local terms energy: -147.795086 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.021 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -791.100945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.100945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.100945 (E_RNA) where: Base-Base interactions energy: -570.374 where: short stacking energy: -236.176 Base-Backbone interact. energy: -0.052 local terms energy: -220.675593 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -65.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -766.670991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.670991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.670991 (E_RNA) where: Base-Base interactions energy: -552.552 where: short stacking energy: -229.698 Base-Backbone interact. energy: -0.860 local terms energy: -213.258504 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -736.114105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.114105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.114105 (E_RNA) where: Base-Base interactions energy: -561.557 where: short stacking energy: -202.884 Base-Backbone interact. energy: 1.572 local terms energy: -176.129688 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -44.919 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: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -694.164731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.164731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.164731 (E_RNA) where: Base-Base interactions energy: -486.385 where: short stacking energy: -195.842 Base-Backbone interact. energy: -0.530 local terms energy: -207.249227 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -633.722920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.722920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.722920 (E_RNA) where: Base-Base interactions energy: -450.469 where: short stacking energy: -199.146 Base-Backbone interact. energy: -0.935 local terms energy: -182.319459 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -616.671878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.671878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.671878 (E_RNA) where: Base-Base interactions energy: -437.354 where: short stacking energy: -177.687 Base-Backbone interact. energy: -1.325 local terms energy: -177.992827 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -54.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -560.899075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.899075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.899075 (E_RNA) where: Base-Base interactions energy: -389.857 where: short stacking energy: -159.759 Base-Backbone interact. energy: -2.198 local terms energy: -168.843746 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -41.763 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -524.378373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.378373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.378373 (E_RNA) where: Base-Base interactions energy: -363.485 where: short stacking energy: -167.759 Base-Backbone interact. energy: 0.472 local terms energy: -161.364743 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -461.138881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.138881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.138881 (E_RNA) where: Base-Base interactions energy: -322.167 where: short stacking energy: -127.042 Base-Backbone interact. energy: 1.555 local terms energy: -140.526845 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -425.672075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.672075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.672075 (E_RNA) where: Base-Base interactions energy: -286.305 where: short stacking energy: -103.696 Base-Backbone interact. energy: -1.130 local terms energy: -138.236456 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -23.310 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: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -790.087451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.087451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.087451 (E_RNA) where: Base-Base interactions energy: -556.210 where: short stacking energy: -238.578 Base-Backbone interact. energy: -0.868 local terms energy: -233.009664 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -67.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -750.805877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.805877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.805877 (E_RNA) where: Base-Base interactions energy: -555.312 where: short stacking energy: -204.192 Base-Backbone interact. energy: -1.831 local terms energy: -193.663600 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -762.986356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.986356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.986356 (E_RNA) where: Base-Base interactions energy: -547.109 where: short stacking energy: -232.006 Base-Backbone interact. energy: -0.582 local terms energy: -215.295786 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -61.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -704.862579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.862579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.862579 (E_RNA) where: Base-Base interactions energy: -510.276 where: short stacking energy: -219.929 Base-Backbone interact. energy: 1.176 local terms energy: -195.762274 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -55.869 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: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -634.651883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.651883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.651883 (E_RNA) where: Base-Base interactions energy: -424.752 where: short stacking energy: -187.253 Base-Backbone interact. energy: -0.977 local terms energy: -208.923172 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -627.814562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.814562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.814562 (E_RNA) where: Base-Base interactions energy: -446.745 where: short stacking energy: -192.310 Base-Backbone interact. energy: -0.360 local terms energy: -180.710254 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -565.522255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.522255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.522255 (E_RNA) where: Base-Base interactions energy: -408.008 where: short stacking energy: -185.080 Base-Backbone interact. energy: -0.286 local terms energy: -157.228037 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -538.664736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.664736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.664736 (E_RNA) where: Base-Base interactions energy: -375.011 where: short stacking energy: -139.489 Base-Backbone interact. energy: -0.385 local terms energy: -163.268601 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -477.308279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.308279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.308279 (E_RNA) where: Base-Base interactions energy: -332.272 where: short stacking energy: -148.884 Base-Backbone interact. energy: -1.318 local terms energy: -143.718529 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -368.032054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.032054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.032054 (E_RNA) where: Base-Base interactions energy: -240.933 where: short stacking energy: -111.975 Base-Backbone interact. energy: -0.512 local terms energy: -126.587231 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -12.650 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: 294 Temperature: 0.900000 Total energy: -764.356628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.356628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.356628 (E_RNA) where: Base-Base interactions energy: -561.981 where: short stacking energy: -209.244 Base-Backbone interact. energy: -2.261 local terms energy: -200.114921 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -770.883042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.883042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.883042 (E_RNA) where: Base-Base interactions energy: -548.988 where: short stacking energy: -238.838 Base-Backbone interact. energy: -1.210 local terms energy: -220.685230 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -69.490 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: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -703.152979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.152979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.152979 (E_RNA) where: Base-Base interactions energy: -496.847 where: short stacking energy: -208.517 Base-Backbone interact. energy: -1.333 local terms energy: -204.972452 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -741.560818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.560818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.560818 (E_RNA) where: Base-Base interactions energy: -529.215 where: short stacking energy: -223.576 Base-Backbone interact. energy: -0.062 local terms energy: -212.283830 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -653.644688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.644688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.644688 (E_RNA) where: Base-Base interactions energy: -450.934 where: short stacking energy: -190.559 Base-Backbone interact. energy: -0.422 local terms energy: -202.288649 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -56.176 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: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -615.896695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.896695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.896695 (E_RNA) where: Base-Base interactions energy: -425.155 where: short stacking energy: -181.070 Base-Backbone interact. energy: 0.993 local terms energy: -191.734636 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -556.180406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.180406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.180406 (E_RNA) where: Base-Base interactions energy: -373.060 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.750 local terms energy: -182.370408 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -43.233 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: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -528.815022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.815022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.815022 (E_RNA) where: Base-Base interactions energy: -375.552 where: short stacking energy: -148.766 Base-Backbone interact. energy: -1.457 local terms energy: -151.806337 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -453.009372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.009372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.009372 (E_RNA) where: Base-Base interactions energy: -307.925 where: short stacking energy: -135.065 Base-Backbone interact. energy: -0.504 local terms energy: -144.580574 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -19.874 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: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -360.259366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.259366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.259366 (E_RNA) where: Base-Base interactions energy: -213.003 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.875 local terms energy: -146.380675 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -755.007813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.007813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.007813 (E_RNA) where: Base-Base interactions energy: -549.167 where: short stacking energy: -193.577 Base-Backbone interact. energy: -1.465 local terms energy: -204.375923 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -48.237 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -768.062467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.062467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.062467 (E_RNA) where: Base-Base interactions energy: -549.257 where: short stacking energy: -228.013 Base-Backbone interact. energy: -0.611 local terms energy: -218.194945 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -68.377 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: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -727.238758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.238758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.238758 (E_RNA) where: Base-Base interactions energy: -523.928 where: short stacking energy: -213.693 Base-Backbone interact. energy: -1.767 local terms energy: -201.543341 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -54.511 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: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -737.678917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.678917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.678917 (E_RNA) where: Base-Base interactions energy: -525.494 where: short stacking energy: -222.473 Base-Backbone interact. energy: -0.181 local terms energy: -212.004724 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -67.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -674.347697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.347697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.347697 (E_RNA) where: Base-Base interactions energy: -480.503 where: short stacking energy: -191.319 Base-Backbone interact. energy: -1.757 local terms energy: -192.087761 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -633.509433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.509433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.509433 (E_RNA) where: Base-Base interactions energy: -450.982 where: short stacking energy: -196.447 Base-Backbone interact. energy: -0.266 local terms energy: -182.261106 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -47.267 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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -559.948812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.948812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.948812 (E_RNA) where: Base-Base interactions energy: -405.565 where: short stacking energy: -177.678 Base-Backbone interact. energy: 0.115 local terms energy: -154.498593 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -40.134 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: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -542.506084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.506084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.506084 (E_RNA) where: Base-Base interactions energy: -372.939 where: short stacking energy: -157.537 Base-Backbone interact. energy: 0.191 local terms energy: -169.757183 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -492.100425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.100425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.100425 (E_RNA) where: Base-Base interactions energy: -347.810 where: short stacking energy: -143.305 Base-Backbone interact. energy: -1.267 local terms energy: -143.023685 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -36.196 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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -335.334413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.334413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.334413 (E_RNA) where: Base-Base interactions energy: -205.797 where: short stacking energy: -96.423 Base-Backbone interact. energy: 0.727 local terms energy: -130.264184 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -8.114 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -782.372050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.372050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.372050 (E_RNA) where: Base-Base interactions energy: -556.481 where: short stacking energy: -231.706 Base-Backbone interact. energy: -0.491 local terms energy: -225.399979 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -65.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -742.662688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.662688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.662688 (E_RNA) where: Base-Base interactions energy: -551.881 where: short stacking energy: -195.129 Base-Backbone interact. energy: -1.380 local terms energy: -189.401472 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -42.797 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -750.129099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.129099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.129099 (E_RNA) where: Base-Base interactions energy: -527.053 where: short stacking energy: -222.606 Base-Backbone interact. energy: -1.410 local terms energy: -221.666519 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -63.414 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -749.012315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.012315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.012315 (E_RNA) where: Base-Base interactions energy: -536.634 where: short stacking energy: -231.847 Base-Backbone interact. energy: 0.568 local terms energy: -212.945833 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -67.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -644.579004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.579004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.579004 (E_RNA) where: Base-Base interactions energy: -442.242 where: short stacking energy: -192.860 Base-Backbone interact. energy: -0.924 local terms energy: -201.412515 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -54.174 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: 296 Temperature: 1.150000 Total energy: -627.990478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.990478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.990478 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -172.365 Base-Backbone interact. energy: -1.598 local terms energy: -192.253663 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -51.490 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: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -567.814856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.814856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814856 (E_RNA) where: Base-Base interactions energy: -380.202 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.417 local terms energy: -187.195851 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -578.015685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.015685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.015685 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -171.722 Base-Backbone interact. energy: 1.034 local terms energy: -161.087623 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -35.633 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: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -482.886047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.886047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.886047 (E_RNA) where: Base-Base interactions energy: -332.360 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.640 local terms energy: -149.886053 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -20.771 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: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -318.606952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.606952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.606952 (E_RNA) where: Base-Base interactions energy: -193.207 where: short stacking energy: -102.728 Base-Backbone interact. energy: -1.664 local terms energy: -123.735569 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -8.385 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: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -786.437919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.437919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.437919 (E_RNA) where: Base-Base interactions energy: -571.961 where: short stacking energy: -234.267 Base-Backbone interact. energy: -0.776 local terms energy: -213.701103 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -67.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -747.722212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.722212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.722212 (E_RNA) where: Base-Base interactions energy: -525.755 where: short stacking energy: -216.248 Base-Backbone interact. energy: -0.374 local terms energy: -221.592302 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -732.045619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.045619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.045619 (E_RNA) where: Base-Base interactions energy: -536.206 where: short stacking energy: -201.000 Base-Backbone interact. energy: 1.873 local terms energy: -197.713135 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -45.267 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -724.762395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.762395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.762395 (E_RNA) where: Base-Base interactions energy: -520.417 where: short stacking energy: -215.210 Base-Backbone interact. energy: -0.467 local terms energy: -203.877688 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -627.078580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.078580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.078580 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -194.952 Base-Backbone interact. energy: -0.690 local terms energy: -185.747287 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -55.463 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: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -637.152218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.152218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.152218 (E_RNA) where: Base-Base interactions energy: -459.200 where: short stacking energy: -189.986 Base-Backbone interact. energy: -1.004 local terms energy: -176.948933 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -600.382902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.382902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.382902 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -172.105 Base-Backbone interact. energy: 0.529 local terms energy: -185.213651 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -40.531 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: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -538.271496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.271496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.271496 (E_RNA) where: Base-Base interactions energy: -372.198 where: short stacking energy: -173.108 Base-Backbone interact. energy: -0.555 local terms energy: -165.519214 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -477.536571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.536571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.536571 (E_RNA) where: Base-Base interactions energy: -325.173 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.221 local terms energy: -152.142689 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -32.644 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -331.169128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.169128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.169128 (E_RNA) where: Base-Base interactions energy: -200.450 where: short stacking energy: -107.925 Base-Backbone interact. energy: -0.481 local terms energy: -130.237957 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -770.936028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.936028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.936028 (E_RNA) where: Base-Base interactions energy: -557.973 where: short stacking energy: -238.003 Base-Backbone interact. energy: -0.284 local terms energy: -212.678427 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -743.669389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.669389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.669389 (E_RNA) where: Base-Base interactions energy: -516.482 where: short stacking energy: -207.116 Base-Backbone interact. energy: -0.408 local terms energy: -226.779361 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -57.868 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -719.955550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.955550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.955550 (E_RNA) where: Base-Base interactions energy: -518.917 where: short stacking energy: -194.696 Base-Backbone interact. energy: 0.404 local terms energy: -201.443204 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -43.178 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: 298 Temperature: 1.050000 Total energy: -742.365159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.365159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.365159 (E_RNA) where: Base-Base interactions energy: -544.133 where: short stacking energy: -237.130 Base-Backbone interact. energy: -0.323 local terms energy: -197.909506 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -63.410 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: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -649.358158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.358158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.358158 (E_RNA) where: Base-Base interactions energy: -442.784 where: short stacking energy: -188.114 Base-Backbone interact. energy: 1.476 local terms energy: -208.049542 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -54.890 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: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -647.606050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.606050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.606050 (E_RNA) where: Base-Base interactions energy: -464.000 where: short stacking energy: -195.442 Base-Backbone interact. energy: -1.596 local terms energy: -182.009970 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -49.176 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -576.167574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.167574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.167574 (E_RNA) where: Base-Base interactions energy: -403.292 where: short stacking energy: -182.225 Base-Backbone interact. energy: -1.152 local terms energy: -171.723589 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -39.115 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: 298 Temperature: 1.250000 Total energy: -556.885174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.885174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.885174 (E_RNA) where: Base-Base interactions energy: -389.007 where: short stacking energy: -166.600 Base-Backbone interact. energy: 1.330 local terms energy: -169.207905 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -486.536113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.536113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.536113 (E_RNA) where: Base-Base interactions energy: -337.347 where: short stacking energy: -150.224 Base-Backbone interact. energy: 1.250 local terms energy: -150.438495 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -23.517 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: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -350.914088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.914088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.914088 (E_RNA) where: Base-Base interactions energy: -212.194 where: short stacking energy: -118.113 Base-Backbone interact. energy: -0.018 local terms energy: -138.701281 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -780.120400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.120400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.120400 (E_RNA) where: Base-Base interactions energy: -553.495 where: short stacking energy: -223.263 Base-Backbone interact. energy: -1.184 local terms energy: -225.441281 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -62.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -743.420259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.420259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.420259 (E_RNA) where: Base-Base interactions energy: -553.221 where: short stacking energy: -201.254 Base-Backbone interact. energy: -1.111 local terms energy: -189.087596 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -718.844623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.844623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.844623 (E_RNA) where: Base-Base interactions energy: -513.389 where: short stacking energy: -203.392 Base-Backbone interact. energy: -0.798 local terms energy: -204.657880 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -751.744971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.744971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.744971 (E_RNA) where: Base-Base interactions energy: -543.979 where: short stacking energy: -230.272 Base-Backbone interact. energy: -0.585 local terms energy: -207.180221 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -64.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -666.430196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.430196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.430196 (E_RNA) where: Base-Base interactions energy: -465.573 where: short stacking energy: -206.382 Base-Backbone interact. energy: -0.531 local terms energy: -200.326402 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -54.465 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -651.696547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.696547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.696547 (E_RNA) where: Base-Base interactions energy: -470.750 where: short stacking energy: -194.711 Base-Backbone interact. energy: 1.220 local terms energy: -182.166187 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -554.454070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.454070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.454070 (E_RNA) where: Base-Base interactions energy: -387.412 where: short stacking energy: -175.196 Base-Backbone interact. energy: 0.173 local terms energy: -167.215101 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -572.603110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.603110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603110 (E_RNA) where: Base-Base interactions energy: -393.684 where: short stacking energy: -167.840 Base-Backbone interact. energy: -1.425 local terms energy: -177.494199 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -500.761286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.761286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.761286 (E_RNA) where: Base-Base interactions energy: -332.711 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.483 local terms energy: -167.567211 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -26.298 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: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -274.365241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.365241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.365241 (E_RNA) where: Base-Base interactions energy: -147.349 where: short stacking energy: -86.286 Base-Backbone interact. energy: -0.457 local terms energy: -126.559440 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -791.789897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.789897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.789897 (E_RNA) where: Base-Base interactions energy: -567.258 where: short stacking energy: -234.974 Base-Backbone interact. energy: -0.605 local terms energy: -223.927208 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -66.793 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: 300 Temperature: 0.950000 Total energy: -739.484582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.484582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.484582 (E_RNA) where: Base-Base interactions energy: -536.335 where: short stacking energy: -204.006 Base-Backbone interact. energy: -2.098 local terms energy: -201.052307 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -756.675774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.675774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.675774 (E_RNA) where: Base-Base interactions energy: -541.672 where: short stacking energy: -227.562 Base-Backbone interact. energy: -0.101 local terms energy: -214.902345 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -694.807228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.807228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.807228 (E_RNA) where: Base-Base interactions energy: -494.114 where: short stacking energy: -196.892 Base-Backbone interact. energy: -2.079 local terms energy: -198.614107 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -51.815 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: 300 Temperature: 1.100000 Total energy: -684.327120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.327120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.327120 (E_RNA) where: Base-Base interactions energy: -486.938 where: short stacking energy: -203.067 Base-Backbone interact. energy: -1.492 local terms energy: -195.897209 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -630.652418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.652418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.652418 (E_RNA) where: Base-Base interactions energy: -444.994 where: short stacking energy: -206.437 Base-Backbone interact. energy: -0.199 local terms energy: -185.459387 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -55.371 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: 300 Temperature: 1.200000 Total energy: -575.983842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.983842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.983842 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -176.695 Base-Backbone interact. energy: -0.060 local terms energy: -171.045514 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -548.913191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.913191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.913191 (E_RNA) where: Base-Base interactions energy: -381.606 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.326 local terms energy: -166.980649 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -37.613 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: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -500.017438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.017438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.017438 (E_RNA) where: Base-Base interactions energy: -341.840 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.591 local terms energy: -157.586238 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -346.757154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.757154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.757154 (E_RNA) where: Base-Base interactions energy: -210.736 where: short stacking energy: -99.344 Base-Backbone interact. energy: -0.228 local terms energy: -135.793310 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -784.156929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.156929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.156929 (E_RNA) where: Base-Base interactions energy: -563.236 where: short stacking energy: -236.911 Base-Backbone interact. energy: 0.486 local terms energy: -221.407746 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -64.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -755.694832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.694832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.694832 (E_RNA) where: Base-Base interactions energy: -544.115 where: short stacking energy: -221.947 Base-Backbone interact. energy: -0.114 local terms energy: -211.465496 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -58.317 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: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -713.978531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.978531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.978531 (E_RNA) where: Base-Base interactions energy: -527.075 where: short stacking energy: -191.434 Base-Backbone interact. energy: -2.156 local terms energy: -184.747517 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -695.635225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.635225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.635225 (E_RNA) where: Base-Base interactions energy: -493.547 where: short stacking energy: -209.485 Base-Backbone interact. energy: 0.087 local terms energy: -202.174363 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -52.850 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: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -681.117457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.117457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.117457 (E_RNA) where: Base-Base interactions energy: -486.150 where: short stacking energy: -203.185 Base-Backbone interact. energy: -0.049 local terms energy: -194.917926 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -49.286 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: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -628.236589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.236589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.236589 (E_RNA) where: Base-Base interactions energy: -441.070 where: short stacking energy: -193.569 Base-Backbone interact. energy: -0.028 local terms energy: -187.139174 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.617 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -570.013726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.013726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.013726 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.941 local terms energy: -179.399870 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -39.124 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: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -511.899202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.899202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.899202 (E_RNA) where: Base-Base interactions energy: -351.829 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.795 local terms energy: -159.275439 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -31.416 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: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -525.796250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.796250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.796250 (E_RNA) where: Base-Base interactions energy: -382.814 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.412 local terms energy: -142.570051 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -345.512891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.512891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.512891 (E_RNA) where: Base-Base interactions energy: -209.641 where: short stacking energy: -104.248 Base-Backbone interact. energy: -1.111 local terms energy: -134.761450 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -13.557 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: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -781.325632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.325632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.325632 (E_RNA) where: Base-Base interactions energy: -558.075 where: short stacking energy: -234.701 Base-Backbone interact. energy: -0.778 local terms energy: -222.473230 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -67.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -775.925994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.925994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.925994 (E_RNA) where: Base-Base interactions energy: -559.049 where: short stacking energy: -236.894 Base-Backbone interact. energy: 1.953 local terms energy: -218.830860 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -60.085 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: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -711.398459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.398459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.398459 (E_RNA) where: Base-Base interactions energy: -520.286 where: short stacking energy: -181.353 Base-Backbone interact. energy: -3.801 local terms energy: -187.310983 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -41.769 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: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -692.712327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.712327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.712327 (E_RNA) where: Base-Base interactions energy: -508.107 where: short stacking energy: -202.863 Base-Backbone interact. energy: -0.598 local terms energy: -184.007661 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -53.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -671.971232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.971232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.971232 (E_RNA) where: Base-Base interactions energy: -480.000 where: short stacking energy: -191.181 Base-Backbone interact. energy: -0.061 local terms energy: -191.909932 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -44.797 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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -626.457137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.457137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.457137 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -192.888 Base-Backbone interact. energy: -0.288 local terms energy: -188.060161 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -53.651 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: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -587.017326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.017326 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -177.853 Base-Backbone interact. energy: -0.741 local terms energy: -179.889490 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -39.927 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: 302 Temperature: 1.250000 Total energy: -516.113338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.113338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.113338 (E_RNA) where: Base-Base interactions energy: -358.263 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.501 local terms energy: -157.348956 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -23.550 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: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -542.463912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.463912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.463912 (E_RNA) where: Base-Base interactions energy: -371.960 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.377 local terms energy: -170.126048 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -353.687041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.687041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.687041 (E_RNA) where: Base-Base interactions energy: -234.618 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.316 local terms energy: -118.753383 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -13.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -762.635372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.635372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.635372 (E_RNA) where: Base-Base interactions energy: -543.636 where: short stacking energy: -211.854 Base-Backbone interact. energy: -1.315 local terms energy: -217.684097 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -775.937357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.937357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.937357 (E_RNA) where: Base-Base interactions energy: -560.131 where: short stacking energy: -227.932 Base-Backbone interact. energy: -0.203 local terms energy: -215.603139 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -718.379084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.379084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.379084 (E_RNA) where: Base-Base interactions energy: -525.163 where: short stacking energy: -192.448 Base-Backbone interact. energy: -1.688 local terms energy: -191.528349 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -41.875 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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -710.387742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.387742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.387742 (E_RNA) where: Base-Base interactions energy: -498.989 where: short stacking energy: -209.694 Base-Backbone interact. energy: -3.202 local terms energy: -208.197071 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -59.421 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -678.681381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.681381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.681381 (E_RNA) where: Base-Base interactions energy: -478.411 where: short stacking energy: -195.227 Base-Backbone interact. energy: -0.654 local terms energy: -199.615946 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -627.741940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.741940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.741940 (E_RNA) where: Base-Base interactions energy: -441.511 where: short stacking energy: -196.966 Base-Backbone interact. energy: 0.062 local terms energy: -186.293052 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.541 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: 303 Temperature: 1.200000 Total energy: -615.904114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.904114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.904114 (E_RNA) where: Base-Base interactions energy: -456.246 where: short stacking energy: -190.664 Base-Backbone interact. energy: 4.521 local terms energy: -164.179738 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -557.866430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.866430 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -169.761 Base-Backbone interact. energy: -2.151 local terms energy: -162.489189 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -42.544 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: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -496.380495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.380495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.380495 (E_RNA) where: Base-Base interactions energy: -347.126 where: short stacking energy: -147.226 Base-Backbone interact. energy: -1.181 local terms energy: -148.073314 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -307.165879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.165879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.165879 (E_RNA) where: Base-Base interactions energy: -167.554 where: short stacking energy: -87.927 Base-Backbone interact. energy: -0.421 local terms energy: -139.191335 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -772.467805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.467805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.467805 (E_RNA) where: Base-Base interactions energy: -546.440 where: short stacking energy: -217.020 Base-Backbone interact. energy: -0.600 local terms energy: -225.428239 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -63.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -781.814703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.814703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.814703 (E_RNA) where: Base-Base interactions energy: -559.761 where: short stacking energy: -229.799 Base-Backbone interact. energy: -0.067 local terms energy: -221.986490 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -62.025 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -726.285299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.285299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.285299 (E_RNA) where: Base-Base interactions energy: -525.323 where: short stacking energy: -219.328 Base-Backbone interact. energy: -0.966 local terms energy: -199.996739 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -59.113 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: 304 Temperature: 1.050000 Total energy: -711.615261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.615261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.615261 (E_RNA) where: Base-Base interactions energy: -522.053 where: short stacking energy: -195.232 Base-Backbone interact. energy: -2.181 local terms energy: -187.380956 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -687.092474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.092474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.092474 (E_RNA) where: Base-Base interactions energy: -488.868 where: short stacking energy: -200.185 Base-Backbone interact. energy: -1.511 local terms energy: -196.713330 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -634.729555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.729555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.729555 (E_RNA) where: Base-Base interactions energy: -445.871 where: short stacking energy: -174.319 Base-Backbone interact. energy: -1.675 local terms energy: -187.184350 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -617.857549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.857549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.857549 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -181.677 Base-Backbone interact. energy: -1.175 local terms energy: -178.548680 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -547.935881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.935881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.935881 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -160.670 Base-Backbone interact. energy: 0.836 local terms energy: -167.904371 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -39.603 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: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -457.010412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.010412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.010412 (E_RNA) where: Base-Base interactions energy: -299.985 where: short stacking energy: -127.806 Base-Backbone interact. energy: -0.216 local terms energy: -156.809130 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -311.072366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.072366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.072366 (E_RNA) where: Base-Base interactions energy: -175.310 where: short stacking energy: -87.259 Base-Backbone interact. energy: -1.088 local terms energy: -134.674408 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -9.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -779.111854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.111854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.111854 (E_RNA) where: Base-Base interactions energy: -559.953 where: short stacking energy: -220.614 Base-Backbone interact. energy: -0.604 local terms energy: -218.554882 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -62.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -773.794442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.794442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.794442 (E_RNA) where: Base-Base interactions energy: -557.059 where: short stacking energy: -235.158 Base-Backbone interact. energy: -0.445 local terms energy: -216.290946 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -65.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -734.972671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.972671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.972671 (E_RNA) where: Base-Base interactions energy: -517.244 where: short stacking energy: -223.721 Base-Backbone interact. energy: -1.136 local terms energy: -216.592713 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -709.951388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.951388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.951388 (E_RNA) where: Base-Base interactions energy: -520.248 where: short stacking energy: -197.880 Base-Backbone interact. energy: -1.540 local terms energy: -188.163046 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -679.169186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.169186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.169186 (E_RNA) where: Base-Base interactions energy: -466.302 where: short stacking energy: -200.077 Base-Backbone interact. energy: -0.240 local terms energy: -212.627307 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -637.239596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.239596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.239596 (E_RNA) where: Base-Base interactions energy: -455.784 where: short stacking energy: -191.147 Base-Backbone interact. energy: 4.936 local terms energy: -186.391859 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -618.056318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.056318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.056318 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -182.990 Base-Backbone interact. energy: 2.065 local terms energy: -192.479894 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -501.446241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.446241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.446241 (E_RNA) where: Base-Base interactions energy: -341.273 where: short stacking energy: -125.898 Base-Backbone interact. energy: -0.137 local terms energy: -160.036188 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -28.699 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: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -535.278543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.278543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.278543 (E_RNA) where: Base-Base interactions energy: -381.469 where: short stacking energy: -166.571 Base-Backbone interact. energy: -1.139 local terms energy: -152.671336 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -14.558 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: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -340.839649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.839649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.839649 (E_RNA) where: Base-Base interactions energy: -223.520 where: short stacking energy: -87.650 Base-Backbone interact. energy: -0.700 local terms energy: -116.619155 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -18.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -773.747573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.747573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.747573 (E_RNA) where: Base-Base interactions energy: -548.349 where: short stacking energy: -230.746 Base-Backbone interact. energy: -0.151 local terms energy: -225.248257 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -68.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -775.582463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.582463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.582463 (E_RNA) where: Base-Base interactions energy: -550.793 where: short stacking energy: -238.404 Base-Backbone interact. energy: -0.104 local terms energy: -224.685103 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -68.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -714.995314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.995314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.995314 (E_RNA) where: Base-Base interactions energy: -518.230 where: short stacking energy: -194.998 Base-Backbone interact. energy: -0.112 local terms energy: -196.653053 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -717.527937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.527937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.527937 (E_RNA) where: Base-Base interactions energy: -509.193 where: short stacking energy: -202.579 Base-Backbone interact. energy: -1.514 local terms energy: -206.821522 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -59.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -682.779079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.779079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.779079 (E_RNA) where: Base-Base interactions energy: -497.496 where: short stacking energy: -210.944 Base-Backbone interact. energy: -1.188 local terms energy: -184.094399 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -53.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -649.068187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.068187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.068187 (E_RNA) where: Base-Base interactions energy: -466.649 where: short stacking energy: -185.775 Base-Backbone interact. energy: -1.863 local terms energy: -180.555664 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -43.894 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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -609.145885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.145885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.145885 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -192.154 Base-Backbone interact. energy: -1.019 local terms energy: -174.173279 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -542.277818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.277818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.277818 (E_RNA) where: Base-Base interactions energy: -365.422 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.429 local terms energy: -176.426729 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -382.195741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.195741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.195741 (E_RNA) where: Base-Base interactions energy: -254.416 where: short stacking energy: -123.502 Base-Backbone interact. energy: -0.352 local terms energy: -127.427926 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -489.764734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.764734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.764734 (E_RNA) where: Base-Base interactions energy: -329.445 where: short stacking energy: -136.495 Base-Backbone interact. energy: -0.337 local terms energy: -159.982472 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -32.106 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: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -778.796017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.796017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.796017 (E_RNA) where: Base-Base interactions energy: -558.219 where: short stacking energy: -236.672 Base-Backbone interact. energy: -1.081 local terms energy: -219.495581 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -64.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -782.634238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.634238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.634238 (E_RNA) where: Base-Base interactions energy: -560.607 where: short stacking energy: -243.795 Base-Backbone interact. energy: -0.155 local terms energy: -221.872259 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -70.621 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: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -705.202522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.202522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.202522 (E_RNA) where: Base-Base interactions energy: -514.266 where: short stacking energy: -195.404 Base-Backbone interact. energy: -0.273 local terms energy: -190.663463 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -47.454 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: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -699.450894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.450894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.450894 (E_RNA) where: Base-Base interactions energy: -481.221 where: short stacking energy: -216.329 Base-Backbone interact. energy: -1.022 local terms energy: -217.207947 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -57.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -674.405964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.405964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.405964 (E_RNA) where: Base-Base interactions energy: -488.667 where: short stacking energy: -191.261 Base-Backbone interact. energy: -0.393 local terms energy: -185.345833 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -626.488999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.488999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.488999 (E_RNA) where: Base-Base interactions energy: -441.910 where: short stacking energy: -186.446 Base-Backbone interact. energy: -1.526 local terms energy: -183.053012 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -46.982 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: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -626.062725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.062725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.062725 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -175.820 Base-Backbone interact. energy: -0.936 local terms energy: -193.605862 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -524.609291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.609291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.609291 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -162.256 Base-Backbone interact. energy: -1.061 local terms energy: -153.012488 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -24.692 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: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -390.604203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.604203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.604203 (E_RNA) where: Base-Base interactions energy: -237.341 where: short stacking energy: -121.371 Base-Backbone interact. energy: 1.049 local terms energy: -154.311899 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -488.127426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.127426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.127426 (E_RNA) where: Base-Base interactions energy: -354.843 where: short stacking energy: -133.750 Base-Backbone interact. energy: -0.915 local terms energy: -132.369142 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -16.272 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -776.608095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.608095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.608095 (E_RNA) where: Base-Base interactions energy: -559.230 where: short stacking energy: -231.748 Base-Backbone interact. energy: -0.114 local terms energy: -217.264038 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -789.541240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.541240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.541240 (E_RNA) where: Base-Base interactions energy: -562.725 where: short stacking energy: -247.234 Base-Backbone interact. energy: -0.570 local terms energy: -226.245502 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -66.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -714.471343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.471343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.471343 (E_RNA) where: Base-Base interactions energy: -526.472 where: short stacking energy: -207.394 Base-Backbone interact. energy: -0.571 local terms energy: -187.428246 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -44.352 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: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -709.261205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.261205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.261205 (E_RNA) where: Base-Base interactions energy: -510.108 where: short stacking energy: -210.627 Base-Backbone interact. energy: 0.852 local terms energy: -200.005042 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -693.089869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.089869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.089869 (E_RNA) where: Base-Base interactions energy: -493.162 where: short stacking energy: -196.765 Base-Backbone interact. energy: -0.507 local terms energy: -199.421337 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -648.586869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.586869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.586869 (E_RNA) where: Base-Base interactions energy: -460.051 where: short stacking energy: -200.538 Base-Backbone interact. energy: 0.459 local terms energy: -188.995082 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -638.089475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.089475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.089475 (E_RNA) where: Base-Base interactions energy: -454.083 where: short stacking energy: -180.606 Base-Backbone interact. energy: 0.599 local terms energy: -184.605292 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -504.080601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.080601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.080601 (E_RNA) where: Base-Base interactions energy: -344.222 where: short stacking energy: -145.028 Base-Backbone interact. energy: 0.090 local terms energy: -159.948761 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -440.418063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.418063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.418063 (E_RNA) where: Base-Base interactions energy: -293.945 where: short stacking energy: -129.680 Base-Backbone interact. energy: -1.112 local terms energy: -145.361154 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -304.498345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.498345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.498345 (E_RNA) where: Base-Base interactions energy: -175.758 where: short stacking energy: -95.743 Base-Backbone interact. energy: 3.867 local terms energy: -132.607329 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -10.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -778.895918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.895918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.895918 (E_RNA) where: Base-Base interactions energy: -567.118 where: short stacking energy: -239.340 Base-Backbone interact. energy: -0.142 local terms energy: -211.635857 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -62.030 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: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -775.789102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.789102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.789102 (E_RNA) where: Base-Base interactions energy: -553.988 where: short stacking energy: -232.019 Base-Backbone interact. energy: -0.104 local terms energy: -221.697283 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -61.212 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: 309 Temperature: 1.000000 Total energy: -717.679756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.679756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.679756 (E_RNA) where: Base-Base interactions energy: -542.347 where: short stacking energy: -210.998 Base-Backbone interact. energy: 0.769 local terms energy: -176.101873 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -687.208079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.208079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.208079 (E_RNA) where: Base-Base interactions energy: -490.431 where: short stacking energy: -207.642 Base-Backbone interact. energy: -0.011 local terms energy: -196.766567 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -694.196351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.196351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.196351 (E_RNA) where: Base-Base interactions energy: -498.514 where: short stacking energy: -205.970 Base-Backbone interact. energy: -1.199 local terms energy: -194.483284 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -642.444290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.444290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.444290 (E_RNA) where: Base-Base interactions energy: -439.343 where: short stacking energy: -185.998 Base-Backbone interact. energy: 0.792 local terms energy: -203.892957 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -594.572618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.572618 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -178.100 Base-Backbone interact. energy: -1.533 local terms energy: -176.122777 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -473.978272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.978272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.978272 (E_RNA) where: Base-Base interactions energy: -322.441 where: short stacking energy: -153.879 Base-Backbone interact. energy: 2.298 local terms energy: -153.834497 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -495.867310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.867310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.867310 (E_RNA) where: Base-Base interactions energy: -340.163 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.153 local terms energy: -155.551541 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -25.826 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: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -323.291497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.291497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.291497 (E_RNA) where: Base-Base interactions energy: -198.345 where: short stacking energy: -92.360 Base-Backbone interact. energy: 0.816 local terms energy: -125.762083 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -789.645469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.645469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.645469 (E_RNA) where: Base-Base interactions energy: -564.522 where: short stacking energy: -240.983 Base-Backbone interact. energy: -1.344 local terms energy: -223.779912 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -69.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -768.743888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.743888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.743888 (E_RNA) where: Base-Base interactions energy: -554.551 where: short stacking energy: -237.703 Base-Backbone interact. energy: -0.760 local terms energy: -213.432774 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -66.377 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: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -706.438638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.438638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.438638 (E_RNA) where: Base-Base interactions energy: -510.500 where: short stacking energy: -196.944 Base-Backbone interact. energy: -1.111 local terms energy: -194.827196 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -713.739029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.739029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.739029 (E_RNA) where: Base-Base interactions energy: -512.001 where: short stacking energy: -218.900 Base-Backbone interact. energy: 0.019 local terms energy: -201.756990 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -57.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -658.142744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.142744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.142744 (E_RNA) where: Base-Base interactions energy: -466.242 where: short stacking energy: -192.265 Base-Backbone interact. energy: -0.823 local terms energy: -191.077011 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -668.284267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.284267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.284267 (E_RNA) where: Base-Base interactions energy: -467.072 where: short stacking energy: -209.236 Base-Backbone interact. energy: -0.363 local terms energy: -200.849949 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -56.897 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: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -503.075045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.075045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.075045 (E_RNA) where: Base-Base interactions energy: -345.347 where: short stacking energy: -134.856 Base-Backbone interact. energy: -1.452 local terms energy: -156.276068 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -604.467187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.467187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.467187 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -177.183 Base-Backbone interact. energy: 0.272 local terms energy: -171.606512 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -499.012588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.012588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.012588 (E_RNA) where: Base-Base interactions energy: -342.443 where: short stacking energy: -134.301 Base-Backbone interact. energy: -1.644 local terms energy: -154.925114 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -25.140 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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -364.851351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.851351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.851351 (E_RNA) where: Base-Base interactions energy: -249.424 where: short stacking energy: -102.559 Base-Backbone interact. energy: 5.371 local terms energy: -120.798582 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.383 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -791.735051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.735051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.735051 (E_RNA) where: Base-Base interactions energy: -563.633 where: short stacking energy: -240.980 Base-Backbone interact. energy: -0.306 local terms energy: -227.795965 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -67.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -768.425516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.425516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.425516 (E_RNA) where: Base-Base interactions energy: -542.781 where: short stacking energy: -226.064 Base-Backbone interact. energy: -0.006 local terms energy: -225.637912 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -67.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -701.701718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.701718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.701718 (E_RNA) where: Base-Base interactions energy: -504.017 where: short stacking energy: -197.133 Base-Backbone interact. energy: 0.749 local terms energy: -198.433444 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -707.549557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.549557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.549557 (E_RNA) where: Base-Base interactions energy: -512.059 where: short stacking energy: -216.291 Base-Backbone interact. energy: -0.787 local terms energy: -194.703577 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -55.842 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: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -672.561006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.561006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.561006 (E_RNA) where: Base-Base interactions energy: -481.612 where: short stacking energy: -196.997 Base-Backbone interact. energy: 1.008 local terms energy: -191.957033 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -630.677468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.677468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.677468 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -186.049 Base-Backbone interact. energy: -1.044 local terms energy: -195.305118 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -531.756522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.756522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.756522 (E_RNA) where: Base-Base interactions energy: -380.710 where: short stacking energy: -171.145 Base-Backbone interact. energy: 1.242 local terms energy: -152.288560 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -563.848926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.848926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848926 (E_RNA) where: Base-Base interactions energy: -381.121 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.440 local terms energy: -182.287911 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -490.020230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.020230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.020230 (E_RNA) where: Base-Base interactions energy: -345.040 where: short stacking energy: -139.734 Base-Backbone interact. energy: -0.484 local terms energy: -144.496877 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -365.996031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.996031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.996031 (E_RNA) where: Base-Base interactions energy: -234.540 where: short stacking energy: -116.534 Base-Backbone interact. energy: -1.138 local terms energy: -130.317615 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -783.695959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.695959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.695959 (E_RNA) where: Base-Base interactions energy: -554.566 where: short stacking energy: -231.948 Base-Backbone interact. energy: -0.757 local terms energy: -228.372759 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -757.039402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.039402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.039402 (E_RNA) where: Base-Base interactions energy: -541.743 where: short stacking energy: -229.727 Base-Backbone interact. energy: -0.714 local terms energy: -214.581726 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -61.589 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: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -714.914442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.914442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.914442 (E_RNA) where: Base-Base interactions energy: -514.156 where: short stacking energy: -189.813 Base-Backbone interact. energy: 0.881 local terms energy: -201.639779 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -47.283 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: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -710.775626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.775626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.775626 (E_RNA) where: Base-Base interactions energy: -509.357 where: short stacking energy: -198.243 Base-Backbone interact. energy: 0.167 local terms energy: -201.585557 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -692.614117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.614117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.614117 (E_RNA) where: Base-Base interactions energy: -484.771 where: short stacking energy: -210.887 Base-Backbone interact. energy: -1.071 local terms energy: -206.772272 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -57.888 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: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -657.339746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.339746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.339746 (E_RNA) where: Base-Base interactions energy: -481.566 where: short stacking energy: -196.100 Base-Backbone interact. energy: -0.387 local terms energy: -175.386444 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -43.143 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -579.854920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854920 (E_RNA) where: Base-Base interactions energy: -408.240 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.001 local terms energy: -171.614374 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -490.320871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.320871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.320871 (E_RNA) where: Base-Base interactions energy: -323.220 where: short stacking energy: -138.068 Base-Backbone interact. energy: -1.592 local terms energy: -165.508881 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -511.335622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.335622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.335622 (E_RNA) where: Base-Base interactions energy: -368.104 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.343 local terms energy: -142.888942 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -38.885 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: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -384.718360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.718360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.718360 (E_RNA) where: Base-Base interactions energy: -250.214 where: short stacking energy: -105.636 Base-Backbone interact. energy: -0.655 local terms energy: -133.849166 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -779.721277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.721277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.721277 (E_RNA) where: Base-Base interactions energy: -551.143 where: short stacking energy: -247.062 Base-Backbone interact. energy: -0.960 local terms energy: -227.617889 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -68.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -778.925105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.925105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.925105 (E_RNA) where: Base-Base interactions energy: -561.369 where: short stacking energy: -229.420 Base-Backbone interact. energy: -0.029 local terms energy: -217.526605 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -59.864 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: 313 Temperature: 1.000000 Total energy: -722.023047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.023047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.023047 (E_RNA) where: Base-Base interactions energy: -533.211 where: short stacking energy: -197.172 Base-Backbone interact. energy: -1.369 local terms energy: -187.443949 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -44.672 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: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -711.849658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.849658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.849658 (E_RNA) where: Base-Base interactions energy: -513.440 where: short stacking energy: -207.184 Base-Backbone interact. energy: -0.248 local terms energy: -198.161697 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -54.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -669.402787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.402787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.402787 (E_RNA) where: Base-Base interactions energy: -477.366 where: short stacking energy: -192.929 Base-Backbone interact. energy: -1.521 local terms energy: -190.516205 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -651.354108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.354108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.354108 (E_RNA) where: Base-Base interactions energy: -459.432 where: short stacking energy: -191.608 Base-Backbone interact. energy: -0.597 local terms energy: -191.324571 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -48.178 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: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -607.030011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.030011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.030011 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -185.295 Base-Backbone interact. energy: -1.579 local terms energy: -171.931534 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -527.137758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.137758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.137758 (E_RNA) where: Base-Base interactions energy: -371.020 where: short stacking energy: -163.182 Base-Backbone interact. energy: -1.116 local terms energy: -155.001946 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -32.080 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: 313 Temperature: 1.300000 Total energy: -487.373492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.373492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.373492 (E_RNA) where: Base-Base interactions energy: -328.053 where: short stacking energy: -147.407 Base-Backbone interact. energy: -0.325 local terms energy: -158.995557 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -378.896329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.896329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.896329 (E_RNA) where: Base-Base interactions energy: -241.284 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.322 local terms energy: -137.290732 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -783.888681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.888681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.888681 (E_RNA) where: Base-Base interactions energy: -547.844 where: short stacking energy: -231.602 Base-Backbone interact. energy: -0.520 local terms energy: -235.525108 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -69.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -752.388452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.388452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.388452 (E_RNA) where: Base-Base interactions energy: -529.729 where: short stacking energy: -222.658 Base-Backbone interact. energy: -0.053 local terms energy: -222.606521 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -64.871 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: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -707.204689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.204689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.204689 (E_RNA) where: Base-Base interactions energy: -512.726 where: short stacking energy: -201.977 Base-Backbone interact. energy: -0.751 local terms energy: -193.727498 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -704.649220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.649220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.649220 (E_RNA) where: Base-Base interactions energy: -500.468 where: short stacking energy: -201.606 Base-Backbone interact. energy: -0.816 local terms energy: -203.364854 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -51.761 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: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -681.610817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.610817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.610817 (E_RNA) where: Base-Base interactions energy: -495.995 where: short stacking energy: -199.598 Base-Backbone interact. energy: -1.379 local terms energy: -184.236852 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -54.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -636.497341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.497341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.497341 (E_RNA) where: Base-Base interactions energy: -441.320 where: short stacking energy: -181.322 Base-Backbone interact. energy: -1.490 local terms energy: -193.687252 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -560.885124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.885124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.885124 (E_RNA) where: Base-Base interactions energy: -388.423 where: short stacking energy: -150.111 Base-Backbone interact. energy: -1.351 local terms energy: -171.110841 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -525.294425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.294425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.294425 (E_RNA) where: Base-Base interactions energy: -360.422 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.219 local terms energy: -164.653183 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -488.491813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.491813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.491813 (E_RNA) where: Base-Base interactions energy: -329.529 where: short stacking energy: -129.030 Base-Backbone interact. energy: 0.720 local terms energy: -159.682909 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -376.850423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.850423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.850423 (E_RNA) where: Base-Base interactions energy: -239.075 where: short stacking energy: -112.376 Base-Backbone interact. energy: -2.340 local terms energy: -135.434944 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -795.621520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.621520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.621520 (E_RNA) where: Base-Base interactions energy: -555.325 where: short stacking energy: -248.755 Base-Backbone interact. energy: -1.340 local terms energy: -238.955897 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -770.189790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.189790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.189790 (E_RNA) where: Base-Base interactions energy: -543.414 where: short stacking energy: -239.024 Base-Backbone interact. energy: -0.469 local terms energy: -226.306763 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -64.312 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: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -715.895567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.895567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.895567 (E_RNA) where: Base-Base interactions energy: -526.271 where: short stacking energy: -182.771 Base-Backbone interact. energy: 5.659 local terms energy: -195.283766 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -39.579 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: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -721.528636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.528636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.528636 (E_RNA) where: Base-Base interactions energy: -516.383 where: short stacking energy: -218.150 Base-Backbone interact. energy: -0.477 local terms energy: -204.667792 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -673.646509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.646509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.646509 (E_RNA) where: Base-Base interactions energy: -477.164 where: short stacking energy: -207.217 Base-Backbone interact. energy: 1.130 local terms energy: -197.612716 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -612.691464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.691464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.691464 (E_RNA) where: Base-Base interactions energy: -430.135 where: short stacking energy: -191.587 Base-Backbone interact. energy: 0.780 local terms energy: -183.336376 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -604.656058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.656058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.656058 (E_RNA) where: Base-Base interactions energy: -421.435 where: short stacking energy: -181.036 Base-Backbone interact. energy: -0.426 local terms energy: -182.795212 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -51.451 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: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -513.181559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.181559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.181559 (E_RNA) where: Base-Base interactions energy: -352.212 where: short stacking energy: -145.417 Base-Backbone interact. energy: 0.165 local terms energy: -161.134877 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -36.605 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: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -488.763805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.763805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.763805 (E_RNA) where: Base-Base interactions energy: -331.128 where: short stacking energy: -152.734 Base-Backbone interact. energy: -1.930 local terms energy: -155.705643 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -392.379483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.379483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.379483 (E_RNA) where: Base-Base interactions energy: -253.955 where: short stacking energy: -131.913 Base-Backbone interact. energy: -1.172 local terms energy: -137.252920 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -785.419867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.419867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.419867 (E_RNA) where: Base-Base interactions energy: -549.762 where: short stacking energy: -231.059 Base-Backbone interact. energy: -0.705 local terms energy: -234.952974 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -67.149 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: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -764.670219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.670219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.670219 (E_RNA) where: Base-Base interactions energy: -529.984 where: short stacking energy: -231.837 Base-Backbone interact. energy: -0.313 local terms energy: -234.373040 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -64.555 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -728.701553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.701553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.701553 (E_RNA) where: Base-Base interactions energy: -520.564 where: short stacking energy: -216.606 Base-Backbone interact. energy: -0.428 local terms energy: -207.710140 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -61.795 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: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -703.971411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.971411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.971411 (E_RNA) where: Base-Base interactions energy: -519.321 where: short stacking energy: -188.585 Base-Backbone interact. energy: -0.307 local terms energy: -184.342813 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -676.853706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.853706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.853706 (E_RNA) where: Base-Base interactions energy: -468.653 where: short stacking energy: -202.651 Base-Backbone interact. energy: -0.181 local terms energy: -208.019197 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -56.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -603.457958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.457958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.457958 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.410 local terms energy: -172.481949 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -39.505 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: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -541.466312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.466312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.466312 (E_RNA) where: Base-Base interactions energy: -366.834 where: short stacking energy: -154.177 Base-Backbone interact. energy: 0.157 local terms energy: -174.790065 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -28.846 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: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -509.322859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.322859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.322859 (E_RNA) where: Base-Base interactions energy: -345.753 where: short stacking energy: -133.552 Base-Backbone interact. energy: -0.455 local terms energy: -163.114676 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -481.936957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.936957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.936957 (E_RNA) where: Base-Base interactions energy: -332.791 where: short stacking energy: -139.372 Base-Backbone interact. energy: -1.328 local terms energy: -147.817917 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -21.391 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -375.325544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.325544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.325544 (E_RNA) where: Base-Base interactions energy: -244.706 where: short stacking energy: -125.529 Base-Backbone interact. energy: 1.927 local terms energy: -132.546074 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -788.038100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.038100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.038100 (E_RNA) where: Base-Base interactions energy: -557.633 where: short stacking energy: -244.026 Base-Backbone interact. energy: 0.138 local terms energy: -230.543795 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -66.465 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: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -756.466767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.466767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.466767 (E_RNA) where: Base-Base interactions energy: -537.503 where: short stacking energy: -216.121 Base-Backbone interact. energy: -1.075 local terms energy: -217.889056 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -62.458 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: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -720.953074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.953074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.953074 (E_RNA) where: Base-Base interactions energy: -508.814 where: short stacking energy: -218.131 Base-Backbone interact. energy: -0.192 local terms energy: -211.947579 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -56.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -704.104810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.104810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.104810 (E_RNA) where: Base-Base interactions energy: -504.486 where: short stacking energy: -217.690 Base-Backbone interact. energy: -1.288 local terms energy: -198.330596 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -686.428458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.428458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.428458 (E_RNA) where: Base-Base interactions energy: -489.210 where: short stacking energy: -186.333 Base-Backbone interact. energy: -0.967 local terms energy: -196.251476 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -49.980 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -615.742914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.742914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.742914 (E_RNA) where: Base-Base interactions energy: -429.154 where: short stacking energy: -175.766 Base-Backbone interact. energy: -0.080 local terms energy: -186.508724 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -556.132128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.132128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.132128 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -159.315 Base-Backbone interact. energy: -1.169 local terms energy: -160.789056 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -32.083 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -502.283106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.283106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.283106 (E_RNA) where: Base-Base interactions energy: -345.945 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.705 local terms energy: -155.633257 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -517.703770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.703770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.703770 (E_RNA) where: Base-Base interactions energy: -363.253 where: short stacking energy: -147.719 Base-Backbone interact. energy: -1.653 local terms energy: -152.797434 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -357.954888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.954888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.954888 (E_RNA) where: Base-Base interactions energy: -232.145 where: short stacking energy: -108.127 Base-Backbone interact. energy: -1.273 local terms energy: -124.537104 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -777.184756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.184756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.184756 (E_RNA) where: Base-Base interactions energy: -552.663 where: short stacking energy: -239.725 Base-Backbone interact. energy: 0.336 local terms energy: -224.858330 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -66.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -764.814329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.814329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.814329 (E_RNA) where: Base-Base interactions energy: -545.941 where: short stacking energy: -226.948 Base-Backbone interact. energy: -0.019 local terms energy: -218.854412 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -63.597 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: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -719.475536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.475536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.475536 (E_RNA) where: Base-Base interactions energy: -503.526 where: short stacking energy: -224.017 Base-Backbone interact. energy: -1.189 local terms energy: -214.760526 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -60.491 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: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -699.231825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.231825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.231825 (E_RNA) where: Base-Base interactions energy: -502.714 where: short stacking energy: -217.632 Base-Backbone interact. energy: -0.077 local terms energy: -196.440195 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -683.965988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.965988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.965988 (E_RNA) where: Base-Base interactions energy: -511.247 where: short stacking energy: -193.012 Base-Backbone interact. energy: -1.261 local terms energy: -171.458471 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -45.570 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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -627.414244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.414244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.414244 (E_RNA) where: Base-Base interactions energy: -446.763 where: short stacking energy: -199.105 Base-Backbone interact. energy: 0.365 local terms energy: -181.015704 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.355 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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -578.431084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.431084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.431084 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -159.984 Base-Backbone interact. energy: 0.825 local terms energy: -173.541310 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -501.212032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.212032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.212032 (E_RNA) where: Base-Base interactions energy: -343.769 where: short stacking energy: -138.805 Base-Backbone interact. energy: -1.973 local terms energy: -155.470899 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -16.155 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: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -526.105438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.105438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.105438 (E_RNA) where: Base-Base interactions energy: -364.771 where: short stacking energy: -144.190 Base-Backbone interact. energy: 1.410 local terms energy: -162.744314 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -23.457 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: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -362.401771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.401771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.401771 (E_RNA) where: Base-Base interactions energy: -211.713 where: short stacking energy: -104.759 Base-Backbone interact. energy: -1.956 local terms energy: -148.733326 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -780.693995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.693995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.693995 (E_RNA) where: Base-Base interactions energy: -546.255 where: short stacking energy: -239.008 Base-Backbone interact. energy: -0.186 local terms energy: -234.253482 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -64.064 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: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -756.165101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.165101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.165101 (E_RNA) where: Base-Base interactions energy: -542.654 where: short stacking energy: -227.549 Base-Backbone interact. energy: 0.295 local terms energy: -213.806524 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -69.713 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: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -725.673166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.673166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.673166 (E_RNA) where: Base-Base interactions energy: -511.793 where: short stacking energy: -221.399 Base-Backbone interact. energy: -0.798 local terms energy: -213.081565 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -58.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -711.249868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.249868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.249868 (E_RNA) where: Base-Base interactions energy: -505.356 where: short stacking energy: -217.404 Base-Backbone interact. energy: -0.330 local terms energy: -205.563722 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -58.720 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: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -651.378554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.378554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.378554 (E_RNA) where: Base-Base interactions energy: -455.685 where: short stacking energy: -197.529 Base-Backbone interact. energy: -0.799 local terms energy: -194.894673 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.054 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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -636.896351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.896351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.896351 (E_RNA) where: Base-Base interactions energy: -463.426 where: short stacking energy: -192.839 Base-Backbone interact. energy: 0.198 local terms energy: -173.668366 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -598.652931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.652931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.652931 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -192.827 Base-Backbone interact. energy: -0.615 local terms energy: -182.291116 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -525.706749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.706749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.706749 (E_RNA) where: Base-Base interactions energy: -375.050 where: short stacking energy: -160.832 Base-Backbone interact. energy: 0.866 local terms energy: -151.523009 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -511.715911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.715911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.715911 (E_RNA) where: Base-Base interactions energy: -364.663 where: short stacking energy: -154.506 Base-Backbone interact. energy: 4.881 local terms energy: -151.933010 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -314.417689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.417689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.417689 (E_RNA) where: Base-Base interactions energy: -201.374 where: short stacking energy: -88.072 Base-Backbone interact. energy: 0.111 local terms energy: -113.154414 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: 4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -777.059598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.059598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.059598 (E_RNA) where: Base-Base interactions energy: -549.610 where: short stacking energy: -224.782 Base-Backbone interact. energy: -0.377 local terms energy: -227.072562 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -69.472 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: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -773.549663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.549663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.549663 (E_RNA) where: Base-Base interactions energy: -557.235 where: short stacking energy: -246.430 Base-Backbone interact. energy: -0.057 local terms energy: -216.257139 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -69.561 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -711.700096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.700096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.700096 (E_RNA) where: Base-Base interactions energy: -512.149 where: short stacking energy: -223.771 Base-Backbone interact. energy: -1.537 local terms energy: -198.013207 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -714.065434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.065434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.065434 (E_RNA) where: Base-Base interactions energy: -502.114 where: short stacking energy: -210.238 Base-Backbone interact. energy: -1.133 local terms energy: -210.818646 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -653.687436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.687436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.687436 (E_RNA) where: Base-Base interactions energy: -450.525 where: short stacking energy: -194.191 Base-Backbone interact. energy: -1.012 local terms energy: -202.150553 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -626.525053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.525053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.525053 (E_RNA) where: Base-Base interactions energy: -464.056 where: short stacking energy: -183.307 Base-Backbone interact. energy: 1.109 local terms energy: -163.578302 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -588.809350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.809350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.809350 (E_RNA) where: Base-Base interactions energy: -399.831 where: short stacking energy: -176.355 Base-Backbone interact. energy: -1.449 local terms energy: -187.529146 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -540.110710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.110710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.110710 (E_RNA) where: Base-Base interactions energy: -389.213 where: short stacking energy: -148.935 Base-Backbone interact. energy: -0.680 local terms energy: -150.217795 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -32.611 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: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -495.025323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.025323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.025323 (E_RNA) where: Base-Base interactions energy: -340.392 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.421 local terms energy: -154.212206 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -27.408 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: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -305.174122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.174122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.174122 (E_RNA) where: Base-Base interactions energy: -183.449 where: short stacking energy: -97.012 Base-Backbone interact. energy: -0.313 local terms energy: -121.411499 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -786.228102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.228102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.228102 (E_RNA) where: Base-Base interactions energy: -551.172 where: short stacking energy: -232.863 Base-Backbone interact. energy: -0.168 local terms energy: -234.887752 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -65.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -763.568778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.568778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.568778 (E_RNA) where: Base-Base interactions energy: -541.852 where: short stacking energy: -227.661 Base-Backbone interact. energy: -1.238 local terms energy: -220.478735 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -62.533 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: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -720.425842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.425842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.425842 (E_RNA) where: Base-Base interactions energy: -515.317 where: short stacking energy: -218.001 Base-Backbone interact. energy: -0.007 local terms energy: -205.101851 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -701.444259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.444259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.444259 (E_RNA) where: Base-Base interactions energy: -501.744 where: short stacking energy: -211.712 Base-Backbone interact. energy: -0.030 local terms energy: -199.669602 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -51.725 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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -670.807974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.807974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.807974 (E_RNA) where: Base-Base interactions energy: -478.979 where: short stacking energy: -197.269 Base-Backbone interact. energy: -0.923 local terms energy: -190.905985 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -46.210 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: 321 Temperature: 1.150000 Total energy: -634.725332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.725332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.725332 (E_RNA) where: Base-Base interactions energy: -442.320 where: short stacking energy: -194.207 Base-Backbone interact. energy: -1.611 local terms energy: -190.794113 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -57.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -568.364570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.364570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.364570 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -144.014 Base-Backbone interact. energy: -0.271 local terms energy: -169.549680 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -543.112387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.112387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.112387 (E_RNA) where: Base-Base interactions energy: -400.528 where: short stacking energy: -174.977 Base-Backbone interact. energy: 1.475 local terms energy: -144.059920 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -13.869 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: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -510.457164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.457164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.457164 (E_RNA) where: Base-Base interactions energy: -360.956 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.505 local terms energy: -148.996204 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -21.244 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: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -316.666022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.666022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.666022 (E_RNA) where: Base-Base interactions energy: -174.100 where: short stacking energy: -101.061 Base-Backbone interact. energy: -0.408 local terms energy: -142.158583 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -771.934244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.934244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.934244 (E_RNA) where: Base-Base interactions energy: -546.068 where: short stacking energy: -243.911 Base-Backbone interact. energy: -0.943 local terms energy: -224.923682 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -69.360 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: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -769.359738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.359738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.359738 (E_RNA) where: Base-Base interactions energy: -540.832 where: short stacking energy: -239.835 Base-Backbone interact. energy: -0.185 local terms energy: -228.343457 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -65.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -727.412723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.412723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.412723 (E_RNA) where: Base-Base interactions energy: -519.187 where: short stacking energy: -218.741 Base-Backbone interact. energy: -0.320 local terms energy: -207.905162 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -54.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -717.494949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.494949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.494949 (E_RNA) where: Base-Base interactions energy: -508.652 where: short stacking energy: -210.087 Base-Backbone interact. energy: -0.829 local terms energy: -208.013926 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -59.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -667.144815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.144815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.144815 (E_RNA) where: Base-Base interactions energy: -463.170 where: short stacking energy: -193.898 Base-Backbone interact. energy: -0.815 local terms energy: -203.159795 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -59.352 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -618.539906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.539906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.539906 (E_RNA) where: Base-Base interactions energy: -431.286 where: short stacking energy: -193.959 Base-Backbone interact. energy: -0.302 local terms energy: -186.951771 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -595.745014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.745014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.745014 (E_RNA) where: Base-Base interactions energy: -427.009 where: short stacking energy: -178.136 Base-Backbone interact. energy: 0.069 local terms energy: -168.804817 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -498.130310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.130310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.130310 (E_RNA) where: Base-Base interactions energy: -347.952 where: short stacking energy: -148.440 Base-Backbone interact. energy: 0.289 local terms energy: -150.467464 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -26.301 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: 322 Temperature: 1.300000 Total energy: -491.533240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.533240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.533240 (E_RNA) where: Base-Base interactions energy: -345.382 where: short stacking energy: -124.715 Base-Backbone interact. energy: 0.780 local terms energy: -146.931420 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -23.629 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: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -319.298374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.298374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.298374 (E_RNA) where: Base-Base interactions energy: -186.453 where: short stacking energy: -95.332 Base-Backbone interact. energy: -1.136 local terms energy: -131.709983 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -773.077159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.077159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.077159 (E_RNA) where: Base-Base interactions energy: -544.982 where: short stacking energy: -232.888 Base-Backbone interact. energy: -0.589 local terms energy: -227.506093 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -65.670 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -773.085179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.085179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.085179 (E_RNA) where: Base-Base interactions energy: -550.349 where: short stacking energy: -234.144 Base-Backbone interact. energy: -0.646 local terms energy: -222.090883 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -64.004 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: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -727.824331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.824331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.824331 (E_RNA) where: Base-Base interactions energy: -528.240 where: short stacking energy: -222.106 Base-Backbone interact. energy: -0.280 local terms energy: -199.304254 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -58.176 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: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -702.239147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.239147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.239147 (E_RNA) where: Base-Base interactions energy: -505.360 where: short stacking energy: -212.619 Base-Backbone interact. energy: -0.659 local terms energy: -196.220323 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -53.922 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -636.414271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.414271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.414271 (E_RNA) where: Base-Base interactions energy: -447.447 where: short stacking energy: -192.383 Base-Backbone interact. energy: -1.166 local terms energy: -187.801109 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -47.245 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: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -612.359946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.359946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.359946 (E_RNA) where: Base-Base interactions energy: -439.317 where: short stacking energy: -190.494 Base-Backbone interact. energy: -0.156 local terms energy: -172.887134 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -43.032 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: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -591.778241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.778241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.778241 (E_RNA) where: Base-Base interactions energy: -418.880 where: short stacking energy: -191.060 Base-Backbone interact. energy: -0.642 local terms energy: -172.256380 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -50.538 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: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -523.376940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.376940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.376940 (E_RNA) where: Base-Base interactions energy: -373.465 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.653 local terms energy: -149.258722 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -21.176 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -502.083150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.083150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.083150 (E_RNA) where: Base-Base interactions energy: -333.976 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.391 local terms energy: -167.715958 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -33.518 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: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -349.177005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.177005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.177005 (E_RNA) where: Base-Base interactions energy: -211.872 where: short stacking energy: -114.296 Base-Backbone interact. energy: -0.269 local terms energy: -137.036091 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -15.739 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: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -781.079332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.079332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.079332 (E_RNA) where: Base-Base interactions energy: -557.927 where: short stacking energy: -242.398 Base-Backbone interact. energy: -0.049 local terms energy: -223.103004 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -66.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -774.576490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.576490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.576490 (E_RNA) where: Base-Base interactions energy: -539.022 where: short stacking energy: -229.115 Base-Backbone interact. energy: -0.845 local terms energy: -234.708759 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -68.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -739.714868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.714868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.714868 (E_RNA) where: Base-Base interactions energy: -527.011 where: short stacking energy: -213.671 Base-Backbone interact. energy: -0.217 local terms energy: -212.487112 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -56.271 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: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -691.869033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.869033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.869033 (E_RNA) where: Base-Base interactions energy: -495.093 where: short stacking energy: -210.882 Base-Backbone interact. energy: -0.225 local terms energy: -196.550889 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -636.347624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.347624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.347624 (E_RNA) where: Base-Base interactions energy: -450.980 where: short stacking energy: -194.322 Base-Backbone interact. energy: -1.756 local terms energy: -183.611976 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -626.392689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.392689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.392689 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -186.491 Base-Backbone interact. energy: -1.265 local terms energy: -182.684916 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -573.464448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.464448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.464448 (E_RNA) where: Base-Base interactions energy: -393.936 where: short stacking energy: -162.349 Base-Backbone interact. energy: -1.943 local terms energy: -177.585233 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -539.383867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.383867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.383867 (E_RNA) where: Base-Base interactions energy: -368.156 where: short stacking energy: -153.866 Base-Backbone interact. energy: 2.534 local terms energy: -173.761489 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -487.560834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.560834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.560834 (E_RNA) where: Base-Base interactions energy: -333.526 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.303 local terms energy: -153.731673 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -368.689952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.689952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.689952 (E_RNA) where: Base-Base interactions energy: -220.079 where: short stacking energy: -116.673 Base-Backbone interact. energy: -0.866 local terms energy: -147.745265 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -758.716089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.716089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.716089 (E_RNA) where: Base-Base interactions energy: -531.150 where: short stacking energy: -228.191 Base-Backbone interact. energy: -2.014 local terms energy: -225.552470 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -60.463 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: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -766.754077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.754077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.754077 (E_RNA) where: Base-Base interactions energy: -545.468 where: short stacking energy: -224.398 Base-Backbone interact. energy: -0.650 local terms energy: -220.635951 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -763.898157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.898157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.898157 (E_RNA) where: Base-Base interactions energy: -547.723 where: short stacking energy: -229.202 Base-Backbone interact. energy: -0.301 local terms energy: -215.873561 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -653.638491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.638491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.638491 (E_RNA) where: Base-Base interactions energy: -460.380 where: short stacking energy: -196.078 Base-Backbone interact. energy: -1.832 local terms energy: -191.426403 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -647.592044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.592044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.592044 (E_RNA) where: Base-Base interactions energy: -458.275 where: short stacking energy: -185.518 Base-Backbone interact. energy: 0.756 local terms energy: -190.073572 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -612.346129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.346129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.346129 (E_RNA) where: Base-Base interactions energy: -435.169 where: short stacking energy: -182.210 Base-Backbone interact. energy: -1.386 local terms energy: -175.791681 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -569.621723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.621723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.621723 (E_RNA) where: Base-Base interactions energy: -397.198 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.320 local terms energy: -172.103798 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -37.505 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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -466.507235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.507235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.507235 (E_RNA) where: Base-Base interactions energy: -318.075 where: short stacking energy: -126.255 Base-Backbone interact. energy: 1.480 local terms energy: -149.912741 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -486.648296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.648296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.648296 (E_RNA) where: Base-Base interactions energy: -336.709 where: short stacking energy: -140.585 Base-Backbone interact. energy: 1.911 local terms energy: -151.849958 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -28.416 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: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -380.619562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.619562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.619562 (E_RNA) where: Base-Base interactions energy: -249.097 where: short stacking energy: -137.457 Base-Backbone interact. energy: 0.928 local terms energy: -132.450886 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -13.446 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: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -777.062442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.062442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.062442 (E_RNA) where: Base-Base interactions energy: -549.869 where: short stacking energy: -228.205 Base-Backbone interact. energy: -1.525 local terms energy: -225.668364 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -771.280463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.280463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.280463 (E_RNA) where: Base-Base interactions energy: -551.277 where: short stacking energy: -239.111 Base-Backbone interact. energy: -1.033 local terms energy: -218.971032 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -775.837641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.837641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.837641 (E_RNA) where: Base-Base interactions energy: -554.829 where: short stacking energy: -225.487 Base-Backbone interact. energy: -0.182 local terms energy: -220.826918 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -64.136 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: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -668.441804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.441804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.441804 (E_RNA) where: Base-Base interactions energy: -472.299 where: short stacking energy: -199.057 Base-Backbone interact. energy: -0.351 local terms energy: -195.792034 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -660.477638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.477638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.477638 (E_RNA) where: Base-Base interactions energy: -470.858 where: short stacking energy: -196.950 Base-Backbone interact. energy: -0.321 local terms energy: -189.298677 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -602.724829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.724829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724829 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -194.681 Base-Backbone interact. energy: 0.575 local terms energy: -171.468119 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -590.320022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.320022 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -180.719 Base-Backbone interact. energy: -1.539 local terms energy: -186.457872 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -494.883399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.883399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.883399 (E_RNA) where: Base-Base interactions energy: -342.080 where: short stacking energy: -149.487 Base-Backbone interact. energy: -0.381 local terms energy: -152.422072 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -495.914072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.914072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.914072 (E_RNA) where: Base-Base interactions energy: -333.717 where: short stacking energy: -148.508 Base-Backbone interact. energy: -0.366 local terms energy: -161.831143 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -355.619186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.619186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.619186 (E_RNA) where: Base-Base interactions energy: -203.486 where: short stacking energy: -109.732 Base-Backbone interact. energy: -2.145 local terms energy: -149.988605 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -14.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -782.763162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.763162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.763162 (E_RNA) where: Base-Base interactions energy: -561.708 where: short stacking energy: -227.901 Base-Backbone interact. energy: -0.704 local terms energy: -220.351548 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -61.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -777.148018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.148018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.148018 (E_RNA) where: Base-Base interactions energy: -565.248 where: short stacking energy: -230.466 Base-Backbone interact. energy: -0.298 local terms energy: -211.601565 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -64.924 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -761.619844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.619844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.619844 (E_RNA) where: Base-Base interactions energy: -543.176 where: short stacking energy: -224.351 Base-Backbone interact. energy: 1.304 local terms energy: -219.747277 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -67.887 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -640.233459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.233459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.233459 (E_RNA) where: Base-Base interactions energy: -458.205 where: short stacking energy: -184.300 Base-Backbone interact. energy: 1.152 local terms energy: -183.180094 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -672.218575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.218575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.218575 (E_RNA) where: Base-Base interactions energy: -485.490 where: short stacking energy: -200.437 Base-Backbone interact. energy: -0.289 local terms energy: -186.439554 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -601.491783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.491783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.491783 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -171.570 Base-Backbone interact. energy: -1.191 local terms energy: -180.123708 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -43.229 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: 327 Temperature: 1.200000 Total energy: -597.075890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.075890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.075890 (E_RNA) where: Base-Base interactions energy: -413.129 where: short stacking energy: -174.383 Base-Backbone interact. energy: -1.181 local terms energy: -182.765776 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -517.233465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.233465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.233465 (E_RNA) where: Base-Base interactions energy: -364.552 where: short stacking energy: -148.235 Base-Backbone interact. energy: 1.865 local terms energy: -154.546941 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -485.431521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.431521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.431521 (E_RNA) where: Base-Base interactions energy: -332.160 where: short stacking energy: -144.657 Base-Backbone interact. energy: 0.491 local terms energy: -153.762526 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -31.935 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: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -364.122674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.122674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.122674 (E_RNA) where: Base-Base interactions energy: -218.546 where: short stacking energy: -111.699 Base-Backbone interact. energy: -0.213 local terms energy: -145.363841 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -17.748 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: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -788.940459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.940459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.940459 (E_RNA) where: Base-Base interactions energy: -560.099 where: short stacking energy: -239.420 Base-Backbone interact. energy: -0.744 local terms energy: -228.097098 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -67.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -777.674633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.674633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.674633 (E_RNA) where: Base-Base interactions energy: -566.463 where: short stacking energy: -222.145 Base-Backbone interact. energy: -1.105 local terms energy: -210.106913 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -763.190003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.190003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.190003 (E_RNA) where: Base-Base interactions energy: -544.543 where: short stacking energy: -229.303 Base-Backbone interact. energy: -0.567 local terms energy: -218.079914 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -61.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -641.668931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.668931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.668931 (E_RNA) where: Base-Base interactions energy: -448.145 where: short stacking energy: -177.381 Base-Backbone interact. energy: -1.797 local terms energy: -191.727025 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -42.746 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: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -693.795145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.795145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.795145 (E_RNA) where: Base-Base interactions energy: -499.279 where: short stacking energy: -204.370 Base-Backbone interact. energy: -0.359 local terms energy: -194.156485 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -588.334472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.334472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.334472 (E_RNA) where: Base-Base interactions energy: -402.578 where: short stacking energy: -174.033 Base-Backbone interact. energy: -0.043 local terms energy: -185.713006 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -600.490204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.490204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.490204 (E_RNA) where: Base-Base interactions energy: -422.829 where: short stacking energy: -182.650 Base-Backbone interact. energy: -0.868 local terms energy: -176.793277 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -505.106341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.106341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.106341 (E_RNA) where: Base-Base interactions energy: -356.243 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.645 local terms energy: -148.218537 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -26.974 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: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -375.126379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.126379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.126379 (E_RNA) where: Base-Base interactions energy: -234.469 where: short stacking energy: -124.173 Base-Backbone interact. energy: -1.391 local terms energy: -139.266229 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -454.190312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.190312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.190312 (E_RNA) where: Base-Base interactions energy: -304.381 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.679 local terms energy: -149.130319 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -785.771477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.771477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.771477 (E_RNA) where: Base-Base interactions energy: -556.613 where: short stacking energy: -236.669 Base-Backbone interact. energy: 1.635 local terms energy: -230.793176 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -771.589757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.589757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.589757 (E_RNA) where: Base-Base interactions energy: -540.485 where: short stacking energy: -232.969 Base-Backbone interact. energy: -0.947 local terms energy: -230.157564 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -71.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -750.859728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.859728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.859728 (E_RNA) where: Base-Base interactions energy: -531.617 where: short stacking energy: -214.909 Base-Backbone interact. energy: -0.353 local terms energy: -218.890003 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -65.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -702.181719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.181719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.181719 (E_RNA) where: Base-Base interactions energy: -507.199 where: short stacking energy: -210.605 Base-Backbone interact. energy: 0.359 local terms energy: -195.341876 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -59.326 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -631.069306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.069306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.069306 (E_RNA) where: Base-Base interactions energy: -446.905 where: short stacking energy: -179.963 Base-Backbone interact. energy: -1.235 local terms energy: -182.929666 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -582.303503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.303503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.303503 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -179.413 Base-Backbone interact. energy: -0.189 local terms energy: -177.329096 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -43.268 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: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -591.020421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.020421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.020421 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -179.219 Base-Backbone interact. energy: -1.381 local terms energy: -176.001106 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -525.232348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.232348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.232348 (E_RNA) where: Base-Base interactions energy: -364.341 where: short stacking energy: -168.890 Base-Backbone interact. energy: 1.349 local terms energy: -162.240796 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -35.341 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: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -380.389402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.389402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.389402 (E_RNA) where: Base-Base interactions energy: -221.890 where: short stacking energy: -108.697 Base-Backbone interact. energy: -0.432 local terms energy: -158.067125 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -30.259 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -462.239080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.239080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.239080 (E_RNA) where: Base-Base interactions energy: -312.307 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.627 local terms energy: -149.304549 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -797.160446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.160446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.160446 (E_RNA) where: Base-Base interactions energy: -564.336 where: short stacking energy: -244.373 Base-Backbone interact. energy: -0.862 local terms energy: -231.961872 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -66.850 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: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -764.792429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.792429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.792429 (E_RNA) where: Base-Base interactions energy: -541.104 where: short stacking energy: -250.194 Base-Backbone interact. energy: -0.021 local terms energy: -223.667228 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -68.183 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -754.701700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.701700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.701700 (E_RNA) where: Base-Base interactions energy: -538.825 where: short stacking energy: -228.998 Base-Backbone interact. energy: -0.784 local terms energy: -215.092938 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -65.904 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: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -711.174414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.174414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.174414 (E_RNA) where: Base-Base interactions energy: -514.593 where: short stacking energy: -216.389 Base-Backbone interact. energy: -0.144 local terms energy: -196.436807 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -650.166766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.166766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.166766 (E_RNA) where: Base-Base interactions energy: -451.027 where: short stacking energy: -189.254 Base-Backbone interact. energy: -1.402 local terms energy: -197.738092 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -598.922247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.922247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.922247 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -187.717 Base-Backbone interact. energy: -0.659 local terms energy: -182.549297 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -629.793104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.793104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.793104 (E_RNA) where: Base-Base interactions energy: -440.890 where: short stacking energy: -194.029 Base-Backbone interact. energy: -0.934 local terms energy: -187.969121 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -52.255 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: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -534.609455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.609455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.609455 (E_RNA) where: Base-Base interactions energy: -379.288 where: short stacking energy: -172.649 Base-Backbone interact. energy: -1.033 local terms energy: -154.289195 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -473.041995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.041995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.041995 (E_RNA) where: Base-Base interactions energy: -313.925 where: short stacking energy: -125.132 Base-Backbone interact. energy: -0.559 local terms energy: -158.557732 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -23.427 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: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -370.839584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.839584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.839584 (E_RNA) where: Base-Base interactions energy: -228.968 where: short stacking energy: -118.618 Base-Backbone interact. energy: -0.133 local terms energy: -141.737963 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -781.037344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.037344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.037344 (E_RNA) where: Base-Base interactions energy: -553.005 where: short stacking energy: -231.396 Base-Backbone interact. energy: -0.847 local terms energy: -227.185030 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -63.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -776.278058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.278058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.278058 (E_RNA) where: Base-Base interactions energy: -545.333 where: short stacking energy: -236.350 Base-Backbone interact. energy: -1.310 local terms energy: -229.635039 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -769.757745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.757745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.757745 (E_RNA) where: Base-Base interactions energy: -561.777 where: short stacking energy: -227.785 Base-Backbone interact. energy: -0.029 local terms energy: -207.952090 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -698.350840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.350840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.350840 (E_RNA) where: Base-Base interactions energy: -495.632 where: short stacking energy: -199.102 Base-Backbone interact. energy: -1.802 local terms energy: -200.917098 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -649.131364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.131364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.131364 (E_RNA) where: Base-Base interactions energy: -462.707 where: short stacking energy: -192.099 Base-Backbone interact. energy: 0.200 local terms energy: -186.624468 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -602.096761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.096761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.096761 (E_RNA) where: Base-Base interactions energy: -424.171 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.363 local terms energy: -177.562550 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -573.243141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.243141 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -182.255 Base-Backbone interact. energy: 0.843 local terms energy: -174.980148 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -44.292 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: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -531.136522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.136522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.136522 (E_RNA) where: Base-Base interactions energy: -373.542 where: short stacking energy: -161.356 Base-Backbone interact. energy: 3.056 local terms energy: -160.650313 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -33.633 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: 331 Temperature: 1.300000 Total energy: -401.309995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.309995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.309995 (E_RNA) where: Base-Base interactions energy: -247.117 where: short stacking energy: -124.598 Base-Backbone interact. energy: -0.057 local terms energy: -154.136327 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -25.939 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: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -391.945899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.945899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.945899 (E_RNA) where: Base-Base interactions energy: -238.580 where: short stacking energy: -119.935 Base-Backbone interact. energy: 0.188 local terms energy: -153.553759 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -791.250086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.250086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.250086 (E_RNA) where: Base-Base interactions energy: -570.178 where: short stacking energy: -234.130 Base-Backbone interact. energy: -0.948 local terms energy: -220.124651 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -65.822 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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -763.411466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.411466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.411466 (E_RNA) where: Base-Base interactions energy: -549.577 where: short stacking energy: -226.083 Base-Backbone interact. energy: -0.153 local terms energy: -213.681902 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -61.752 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: 332 Temperature: 1.000000 Total energy: -753.900062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.900062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.900062 (E_RNA) where: Base-Base interactions energy: -526.220 where: short stacking energy: -218.849 Base-Backbone interact. energy: -0.885 local terms energy: -226.794542 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -64.742 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: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -703.087217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.087217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.087217 (E_RNA) where: Base-Base interactions energy: -519.186 where: short stacking energy: -223.762 Base-Backbone interact. energy: -0.983 local terms energy: -182.918073 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -51.619 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: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -638.996987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.996987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.996987 (E_RNA) where: Base-Base interactions energy: -449.832 where: short stacking energy: -181.155 Base-Backbone interact. energy: -0.703 local terms energy: -188.462245 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -637.771908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.771908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.771908 (E_RNA) where: Base-Base interactions energy: -440.451 where: short stacking energy: -199.154 Base-Backbone interact. energy: -0.557 local terms energy: -196.763878 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -561.413032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.413032 (E_RNA) where: Base-Base interactions energy: -387.863 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.633 local terms energy: -172.916452 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -592.885296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885296 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -172.263 Base-Backbone interact. energy: -1.897 local terms energy: -176.069775 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -415.093951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.093951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.093951 (E_RNA) where: Base-Base interactions energy: -272.968 where: short stacking energy: -125.155 Base-Backbone interact. energy: -0.260 local terms energy: -141.865866 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -21.024 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -361.385511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.385511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.385511 (E_RNA) where: Base-Base interactions energy: -224.509 where: short stacking energy: -132.031 Base-Backbone interact. energy: -0.342 local terms energy: -136.535105 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -28.339 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: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -783.657020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.657020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.657020 (E_RNA) where: Base-Base interactions energy: -560.765 where: short stacking energy: -234.560 Base-Backbone interact. energy: -0.256 local terms energy: -222.636687 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -66.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -784.959777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.959777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.959777 (E_RNA) where: Base-Base interactions energy: -554.013 where: short stacking energy: -224.388 Base-Backbone interact. energy: -0.457 local terms energy: -230.489635 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -63.447 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -753.608482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.608482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.608482 (E_RNA) where: Base-Base interactions energy: -526.811 where: short stacking energy: -226.567 Base-Backbone interact. energy: -1.070 local terms energy: -225.726939 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -69.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -719.419310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.419310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.419310 (E_RNA) where: Base-Base interactions energy: -507.581 where: short stacking energy: -208.023 Base-Backbone interact. energy: -1.771 local terms energy: -210.067554 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -58.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -704.304974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.304974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.304974 (E_RNA) where: Base-Base interactions energy: -506.860 where: short stacking energy: -214.819 Base-Backbone interact. energy: -1.416 local terms energy: -196.028874 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -564.321426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.321426 (E_RNA) where: Base-Base interactions energy: -386.936 where: short stacking energy: -153.526 Base-Backbone interact. energy: -1.732 local terms energy: -175.652969 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -597.517035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.517035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.517035 (E_RNA) where: Base-Base interactions energy: -397.351 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.468 local terms energy: -199.697866 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -51.573 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: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -585.666066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.666066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.666066 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.860 local terms energy: -168.931351 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -412.441063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.441063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.441063 (E_RNA) where: Base-Base interactions energy: -255.011 where: short stacking energy: -121.699 Base-Backbone interact. energy: 0.020 local terms energy: -157.449671 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -19.927 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: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -383.918820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.918820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.918820 (E_RNA) where: Base-Base interactions energy: -242.503 where: short stacking energy: -129.724 Base-Backbone interact. energy: -0.507 local terms energy: -140.909138 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -781.980881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.980881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.980881 (E_RNA) where: Base-Base interactions energy: -561.398 where: short stacking energy: -237.035 Base-Backbone interact. energy: -0.305 local terms energy: -220.277975 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -70.570 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -771.580162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.580162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.580162 (E_RNA) where: Base-Base interactions energy: -545.304 where: short stacking energy: -233.822 Base-Backbone interact. energy: 1.506 local terms energy: -227.781254 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -698.266677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.266677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.266677 (E_RNA) where: Base-Base interactions energy: -505.852 where: short stacking energy: -200.974 Base-Backbone interact. energy: -1.824 local terms energy: -190.591389 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -54.743 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -741.563318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.563318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.563318 (E_RNA) where: Base-Base interactions energy: -522.912 where: short stacking energy: -225.124 Base-Backbone interact. energy: 0.686 local terms energy: -219.337893 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -671.373595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.373595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.373595 (E_RNA) where: Base-Base interactions energy: -474.117 where: short stacking energy: -204.006 Base-Backbone interact. energy: -0.569 local terms energy: -196.688274 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -52.793 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: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -563.063650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.063650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.063650 (E_RNA) where: Base-Base interactions energy: -396.083 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.951 local terms energy: -166.029743 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -618.139578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.139578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.139578 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -186.113 Base-Backbone interact. energy: 1.002 local terms energy: -189.086362 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -511.563870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.563870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.563870 (E_RNA) where: Base-Base interactions energy: -364.125 where: short stacking energy: -138.377 Base-Backbone interact. energy: -1.046 local terms energy: -146.393245 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -15.754 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: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -375.689254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.689254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.689254 (E_RNA) where: Base-Base interactions energy: -222.814 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.216 local terms energy: -152.659193 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -19.574 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: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -390.604443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.604443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.604443 (E_RNA) where: Base-Base interactions energy: -261.508 where: short stacking energy: -124.186 Base-Backbone interact. energy: -0.550 local terms energy: -128.546459 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -790.178512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.178512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.178512 (E_RNA) where: Base-Base interactions energy: -559.800 where: short stacking energy: -238.878 Base-Backbone interact. energy: -0.968 local terms energy: -229.409947 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -67.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -770.161205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.161205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.161205 (E_RNA) where: Base-Base interactions energy: -544.219 where: short stacking energy: -238.540 Base-Backbone interact. energy: -1.975 local terms energy: -223.966893 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -63.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -710.355527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.355527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.355527 (E_RNA) where: Base-Base interactions energy: -497.299 where: short stacking energy: -208.009 Base-Backbone interact. energy: -0.403 local terms energy: -212.653426 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -739.716056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.716056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.716056 (E_RNA) where: Base-Base interactions energy: -533.251 where: short stacking energy: -226.601 Base-Backbone interact. energy: -0.830 local terms energy: -205.634791 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -59.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -685.781026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.781026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.781026 (E_RNA) where: Base-Base interactions energy: -481.153 where: short stacking energy: -203.815 Base-Backbone interact. energy: -3.430 local terms energy: -201.197798 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -653.261041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.261041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.261041 (E_RNA) where: Base-Base interactions energy: -458.479 where: short stacking energy: -192.929 Base-Backbone interact. energy: 0.256 local terms energy: -195.037536 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -52.507 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -540.451465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.451465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.451465 (E_RNA) where: Base-Base interactions energy: -374.946 where: short stacking energy: -153.949 Base-Backbone interact. energy: 0.645 local terms energy: -166.150084 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -514.290283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.290283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.290283 (E_RNA) where: Base-Base interactions energy: -365.222 where: short stacking energy: -157.944 Base-Backbone interact. energy: 2.248 local terms energy: -151.316395 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -392.545672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.545672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.545672 (E_RNA) where: Base-Base interactions energy: -235.585 where: short stacking energy: -105.739 Base-Backbone interact. energy: -2.017 local terms energy: -154.943833 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -24.957 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: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -408.799667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.799667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.799667 (E_RNA) where: Base-Base interactions energy: -257.602 where: short stacking energy: -115.625 Base-Backbone interact. energy: -0.553 local terms energy: -150.644649 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -783.809232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.809232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.809232 (E_RNA) where: Base-Base interactions energy: -566.341 where: short stacking energy: -230.864 Base-Backbone interact. energy: -0.027 local terms energy: -217.441060 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -66.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -783.829652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.829652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.829652 (E_RNA) where: Base-Base interactions energy: -562.485 where: short stacking energy: -229.196 Base-Backbone interact. energy: -0.500 local terms energy: -220.845447 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -754.898261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.898261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.898261 (E_RNA) where: Base-Base interactions energy: -548.840 where: short stacking energy: -219.086 Base-Backbone interact. energy: -0.248 local terms energy: -205.810430 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -56.139 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: 336 Temperature: 1.050000 Total energy: -716.289705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.289705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.289705 (E_RNA) where: Base-Base interactions energy: -520.160 where: short stacking energy: -219.832 Base-Backbone interact. energy: 3.528 local terms energy: -199.658004 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -706.715501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.715501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.715501 (E_RNA) where: Base-Base interactions energy: -482.383 where: short stacking energy: -200.933 Base-Backbone interact. energy: -1.233 local terms energy: -223.099260 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -629.845938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.845938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.845938 (E_RNA) where: Base-Base interactions energy: -435.749 where: short stacking energy: -189.008 Base-Backbone interact. energy: 1.489 local terms energy: -195.586282 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -53.513 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: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -556.606995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.606995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.606995 (E_RNA) where: Base-Base interactions energy: -395.344 where: short stacking energy: -160.273 Base-Backbone interact. energy: -1.831 local terms energy: -159.431674 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -528.007286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.007286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.007286 (E_RNA) where: Base-Base interactions energy: -363.674 where: short stacking energy: -152.592 Base-Backbone interact. energy: -1.388 local terms energy: -162.946215 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -37.520 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -384.901657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.901657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.901657 (E_RNA) where: Base-Base interactions energy: -234.200 where: short stacking energy: -123.863 Base-Backbone interact. energy: -1.025 local terms energy: -149.677404 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -27.768 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: 336 Temperature: 1.350000 Total energy: -340.663427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.663427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.663427 (E_RNA) where: Base-Base interactions energy: -207.181 where: short stacking energy: -106.342 Base-Backbone interact. energy: -0.197 local terms energy: -133.285800 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -797.514158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.514158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.514158 (E_RNA) where: Base-Base interactions energy: -568.263 where: short stacking energy: -242.040 Base-Backbone interact. energy: -0.090 local terms energy: -229.160360 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -69.570 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: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -771.712761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.712761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.712761 (E_RNA) where: Base-Base interactions energy: -551.712 where: short stacking energy: -228.428 Base-Backbone interact. energy: -0.360 local terms energy: -219.640720 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -63.990 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: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -732.997052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.997052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.997052 (E_RNA) where: Base-Base interactions energy: -539.272 where: short stacking energy: -206.777 Base-Backbone interact. energy: -0.319 local terms energy: -193.406503 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -56.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -724.241118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.241118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.241118 (E_RNA) where: Base-Base interactions energy: -506.254 where: short stacking energy: -205.349 Base-Backbone interact. energy: -1.707 local terms energy: -216.279382 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -58.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -694.267062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.267062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.267062 (E_RNA) where: Base-Base interactions energy: -486.632 where: short stacking energy: -205.468 Base-Backbone interact. energy: -1.136 local terms energy: -206.499243 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -58.890 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -635.019718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.019718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.019718 (E_RNA) where: Base-Base interactions energy: -427.672 where: short stacking energy: -200.912 Base-Backbone interact. energy: -0.747 local terms energy: -206.600486 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -568.918796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.918796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918796 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.238 local terms energy: -168.561140 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -514.053863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.053863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.053863 (E_RNA) where: Base-Base interactions energy: -366.183 where: short stacking energy: -149.280 Base-Backbone interact. energy: -1.879 local terms energy: -145.991457 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -376.508522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.508522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.508522 (E_RNA) where: Base-Base interactions energy: -250.543 where: short stacking energy: -119.647 Base-Backbone interact. energy: 0.255 local terms energy: -126.220190 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -282.294017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.294017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.294017 (E_RNA) where: Base-Base interactions energy: -167.473 where: short stacking energy: -91.117 Base-Backbone interact. energy: -0.936 local terms energy: -113.885381 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -8.039 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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -788.825757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.825757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.825757 (E_RNA) where: Base-Base interactions energy: -553.345 where: short stacking energy: -236.266 Base-Backbone interact. energy: -1.061 local terms energy: -234.420079 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -69.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -778.800127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.800127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.800127 (E_RNA) where: Base-Base interactions energy: -545.994 where: short stacking energy: -233.561 Base-Backbone interact. energy: -0.624 local terms energy: -232.182120 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -65.035 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: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -733.622621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.622621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.622621 (E_RNA) where: Base-Base interactions energy: -516.870 where: short stacking energy: -222.571 Base-Backbone interact. energy: -1.441 local terms energy: -215.311345 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -66.358 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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -716.321157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.321157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.321157 (E_RNA) where: Base-Base interactions energy: -512.567 where: short stacking energy: -203.495 Base-Backbone interact. energy: -0.146 local terms energy: -203.607873 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -690.389992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.389992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.389992 (E_RNA) where: Base-Base interactions energy: -497.769 where: short stacking energy: -206.409 Base-Backbone interact. energy: -0.534 local terms energy: -192.086771 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -625.739873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.739873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.739873 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -185.642 Base-Backbone interact. energy: -0.818 local terms energy: -187.286264 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -561.232966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.232966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.232966 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -178.568 Base-Backbone interact. energy: -0.398 local terms energy: -177.581048 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -579.914919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.914919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.914919 (E_RNA) where: Base-Base interactions energy: -398.185 where: short stacking energy: -178.268 Base-Backbone interact. energy: -0.938 local terms energy: -180.792349 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -45.412 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -392.644608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.644608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.644608 (E_RNA) where: Base-Base interactions energy: -255.309 where: short stacking energy: -130.673 Base-Backbone interact. energy: -0.810 local terms energy: -136.525080 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -284.777035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.777035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.777035 (E_RNA) where: Base-Base interactions energy: -169.484 where: short stacking energy: -88.497 Base-Backbone interact. energy: -0.858 local terms energy: -114.434875 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -8.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -770.391964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.391964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.391964 (E_RNA) where: Base-Base interactions energy: -548.476 where: short stacking energy: -229.576 Base-Backbone interact. energy: -0.150 local terms energy: -221.765377 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -67.274 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: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -773.230781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.230781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.230781 (E_RNA) where: Base-Base interactions energy: -557.108 where: short stacking energy: -238.101 Base-Backbone interact. energy: -0.280 local terms energy: -215.842434 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -59.234 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -719.910804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.910804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.910804 (E_RNA) where: Base-Base interactions energy: -507.419 where: short stacking energy: -212.466 Base-Backbone interact. energy: -2.379 local terms energy: -210.112580 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -713.973956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.973956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.973956 (E_RNA) where: Base-Base interactions energy: -498.605 where: short stacking energy: -210.880 Base-Backbone interact. energy: -0.261 local terms energy: -215.107673 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -59.859 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: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -684.639060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.639060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.639060 (E_RNA) where: Base-Base interactions energy: -478.729 where: short stacking energy: -184.228 Base-Backbone interact. energy: -2.082 local terms energy: -203.828233 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -631.465301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.465301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.465301 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -203.108 Base-Backbone interact. energy: -0.854 local terms energy: -188.363170 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -55.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -534.533104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.533104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.533104 (E_RNA) where: Base-Base interactions energy: -372.911 where: short stacking energy: -154.972 Base-Backbone interact. energy: -0.793 local terms energy: -160.828576 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -35.499 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -549.989990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.989990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.989990 (E_RNA) where: Base-Base interactions energy: -386.712 where: short stacking energy: -160.183 Base-Backbone interact. energy: 1.979 local terms energy: -165.256896 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -436.250855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.250855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.250855 (E_RNA) where: Base-Base interactions energy: -284.228 where: short stacking energy: -132.500 Base-Backbone interact. energy: 0.703 local terms energy: -152.724991 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -27.112 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: 339 Temperature: 1.350000 Total energy: -344.729816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.729816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.729816 (E_RNA) where: Base-Base interactions energy: -210.380 where: short stacking energy: -109.919 Base-Backbone interact. energy: -1.304 local terms energy: -133.046461 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -17.877 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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -788.204905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.204905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.204905 (E_RNA) where: Base-Base interactions energy: -554.503 where: short stacking energy: -235.687 Base-Backbone interact. energy: 0.198 local terms energy: -233.899422 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -65.316 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -758.479824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.479824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.479824 (E_RNA) where: Base-Base interactions energy: -553.931 where: short stacking energy: -229.122 Base-Backbone interact. energy: -0.078 local terms energy: -204.471260 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -69.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -725.102596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.102596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.102596 (E_RNA) where: Base-Base interactions energy: -509.219 where: short stacking energy: -215.029 Base-Backbone interact. energy: -1.328 local terms energy: -214.554838 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -60.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -705.499720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.499720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.499720 (E_RNA) where: Base-Base interactions energy: -494.178 where: short stacking energy: -208.798 Base-Backbone interact. energy: 1.859 local terms energy: -213.180216 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -53.388 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: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -663.588662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.588662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.588662 (E_RNA) where: Base-Base interactions energy: -473.975 where: short stacking energy: -202.739 Base-Backbone interact. energy: -0.615 local terms energy: -188.998297 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -54.004 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -637.684534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.684534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.684534 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -190.584 Base-Backbone interact. energy: 1.924 local terms energy: -197.628967 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -45.268 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: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -596.373251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.373251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.373251 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -195.995 Base-Backbone interact. energy: 3.528 local terms energy: -168.593013 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -522.192505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.192505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.192505 (E_RNA) where: Base-Base interactions energy: -355.390 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.566 local terms energy: -166.236479 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -33.318 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: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -419.816312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.816312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.816312 (E_RNA) where: Base-Base interactions energy: -265.074 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.454 local terms energy: -154.288767 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.098 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: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -312.369867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.369867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.369867 (E_RNA) where: Base-Base interactions energy: -184.745 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.757 local terms energy: -126.867510 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -786.446537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.446537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.446537 (E_RNA) where: Base-Base interactions energy: -551.437 where: short stacking energy: -233.163 Base-Backbone interact. energy: -0.214 local terms energy: -234.796400 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -67.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -759.095973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.095973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.095973 (E_RNA) where: Base-Base interactions energy: -552.820 where: short stacking energy: -225.324 Base-Backbone interact. energy: -0.857 local terms energy: -205.419280 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -729.600805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.600805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.600805 (E_RNA) where: Base-Base interactions energy: -508.582 where: short stacking energy: -228.953 Base-Backbone interact. energy: -1.034 local terms energy: -219.984682 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -59.336 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: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -693.801576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.801576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.801576 (E_RNA) where: Base-Base interactions energy: -492.959 where: short stacking energy: -211.190 Base-Backbone interact. energy: -0.549 local terms energy: -200.293722 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -663.386483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.386483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.386483 (E_RNA) where: Base-Base interactions energy: -484.928 where: short stacking energy: -202.878 Base-Backbone interact. energy: -1.303 local terms energy: -177.155732 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -41.614 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: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -620.128963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.128963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.128963 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -180.905 Base-Backbone interact. energy: 2.488 local terms energy: -187.805566 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -50.436 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: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -597.118612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.118612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.118612 (E_RNA) where: Base-Base interactions energy: -419.171 where: short stacking energy: -189.369 Base-Backbone interact. energy: -1.510 local terms energy: -176.438164 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -39.853 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: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -509.621205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.621205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.621205 (E_RNA) where: Base-Base interactions energy: -353.263 where: short stacking energy: -158.612 Base-Backbone interact. energy: 1.207 local terms energy: -157.565302 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -412.244558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.244558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.244558 (E_RNA) where: Base-Base interactions energy: -272.452 where: short stacking energy: -124.486 Base-Backbone interact. energy: 1.094 local terms energy: -140.887391 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -25.536 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: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -315.753872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.753872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.753872 (E_RNA) where: Base-Base interactions energy: -180.240 where: short stacking energy: -99.388 Base-Backbone interact. energy: 0.800 local terms energy: -136.313962 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -20.422 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: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -773.131513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.131513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.131513 (E_RNA) where: Base-Base interactions energy: -535.273 where: short stacking energy: -217.975 Base-Backbone interact. energy: -0.233 local terms energy: -237.625537 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -67.499 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: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -781.677665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.677665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.677665 (E_RNA) where: Base-Base interactions energy: -546.504 where: short stacking energy: -231.126 Base-Backbone interact. energy: 1.604 local terms energy: -236.777784 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -717.609954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.609954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.609954 (E_RNA) where: Base-Base interactions energy: -499.169 where: short stacking energy: -208.325 Base-Backbone interact. energy: -0.201 local terms energy: -218.240644 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -56.139 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: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -711.388485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.388485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.388485 (E_RNA) where: Base-Base interactions energy: -503.185 where: short stacking energy: -209.557 Base-Backbone interact. energy: 0.933 local terms energy: -209.136464 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -54.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -652.333548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.333548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.333548 (E_RNA) where: Base-Base interactions energy: -456.104 where: short stacking energy: -212.737 Base-Backbone interact. energy: 0.468 local terms energy: -196.697275 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -58.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -661.497015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.497015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.497015 (E_RNA) where: Base-Base interactions energy: -474.860 where: short stacking energy: -195.975 Base-Backbone interact. energy: -1.732 local terms energy: -184.905265 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -590.737613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.737613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.737613 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -167.804 Base-Backbone interact. energy: 1.156 local terms energy: -181.896633 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -39.268 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: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -507.194218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.194218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.194218 (E_RNA) where: Base-Base interactions energy: -341.890 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.878 local terms energy: -164.426138 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -25.543 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: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -394.091538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.091538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.091538 (E_RNA) where: Base-Base interactions energy: -262.739 where: short stacking energy: -124.918 Base-Backbone interact. energy: -0.852 local terms energy: -130.500609 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -22.020 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: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -323.839266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.839266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.839266 (E_RNA) where: Base-Base interactions energy: -190.183 where: short stacking energy: -109.142 Base-Backbone interact. energy: -0.589 local terms energy: -133.066983 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -785.748778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.748778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.748778 (E_RNA) where: Base-Base interactions energy: -561.658 where: short stacking energy: -227.033 Base-Backbone interact. energy: -0.027 local terms energy: -224.063022 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -68.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -786.809753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.809753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.809753 (E_RNA) where: Base-Base interactions energy: -565.343 where: short stacking energy: -239.830 Base-Backbone interact. energy: -0.239 local terms energy: -221.227660 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -63.449 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: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -736.956975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.956975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.956975 (E_RNA) where: Base-Base interactions energy: -517.057 where: short stacking energy: -212.464 Base-Backbone interact. energy: 0.606 local terms energy: -220.505926 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -62.892 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: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -672.116755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.116755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.116755 (E_RNA) where: Base-Base interactions energy: -471.374 where: short stacking energy: -202.545 Base-Backbone interact. energy: 1.179 local terms energy: -201.922523 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -697.667730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.667730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.667730 (E_RNA) where: Base-Base interactions energy: -493.299 where: short stacking energy: -201.258 Base-Backbone interact. energy: -0.916 local terms energy: -203.452878 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -56.327 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: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -648.453957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.453957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.453957 (E_RNA) where: Base-Base interactions energy: -454.274 where: short stacking energy: -178.754 Base-Backbone interact. energy: -1.869 local terms energy: -192.310606 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -47.296 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: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -595.768623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.768623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.768623 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -177.297 Base-Backbone interact. energy: -0.791 local terms energy: -174.662084 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -506.077990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.077990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.077990 (E_RNA) where: Base-Base interactions energy: -349.369 where: short stacking energy: -148.833 Base-Backbone interact. energy: -1.378 local terms energy: -155.331078 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -27.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -362.597283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.597283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.597283 (E_RNA) where: Base-Base interactions energy: -230.120 where: short stacking energy: -99.084 Base-Backbone interact. energy: -1.288 local terms energy: -131.189632 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -10.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -315.395074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.395074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.395074 (E_RNA) where: Base-Base interactions energy: -187.262 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.847 local terms energy: -127.286252 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -7.803 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: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -794.130133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.130133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.130133 (E_RNA) where: Base-Base interactions energy: -564.604 where: short stacking energy: -235.875 Base-Backbone interact. energy: -0.721 local terms energy: -228.804484 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -64.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -783.875128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.875128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.875128 (E_RNA) where: Base-Base interactions energy: -546.900 where: short stacking energy: -228.642 Base-Backbone interact. energy: -0.028 local terms energy: -236.947286 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -64.908 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: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -774.635649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.635649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.635649 (E_RNA) where: Base-Base interactions energy: -538.537 where: short stacking energy: -222.057 Base-Backbone interact. energy: -0.898 local terms energy: -235.200121 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -65.534 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: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -669.032273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.032273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.032273 (E_RNA) where: Base-Base interactions energy: -452.203 where: short stacking energy: -215.533 Base-Backbone interact. energy: -1.456 local terms energy: -215.374176 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -62.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -660.988835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.988835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.988835 (E_RNA) where: Base-Base interactions energy: -450.201 where: short stacking energy: -196.327 Base-Backbone interact. energy: -0.179 local terms energy: -210.609090 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -697.367052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.367052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.367052 (E_RNA) where: Base-Base interactions energy: -502.836 where: short stacking energy: -218.873 Base-Backbone interact. energy: -0.458 local terms energy: -194.073275 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -58.267 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: 344 Temperature: 1.200000 Total energy: -564.805881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.805881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.805881 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.400 local terms energy: -174.376430 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -505.479130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.479130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.479130 (E_RNA) where: Base-Base interactions energy: -347.317 where: short stacking energy: -155.651 Base-Backbone interact. energy: 2.779 local terms energy: -160.941026 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -35.410 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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -401.510398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.510398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.510398 (E_RNA) where: Base-Base interactions energy: -240.647 where: short stacking energy: -118.139 Base-Backbone interact. energy: -1.599 local terms energy: -159.264611 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -20.346 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: 344 Temperature: 1.350000 Total energy: -296.423688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.423688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.423688 (E_RNA) where: Base-Base interactions energy: -179.921 where: short stacking energy: -110.299 Base-Backbone interact. energy: 3.939 local terms energy: -120.441745 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -19.392 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -782.851575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.851575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.851575 (E_RNA) where: Base-Base interactions energy: -555.706 where: short stacking energy: -240.546 Base-Backbone interact. energy: -0.397 local terms energy: -226.748657 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -64.154 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: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -772.242834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.242834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.242834 (E_RNA) where: Base-Base interactions energy: -541.393 where: short stacking energy: -224.242 Base-Backbone interact. energy: -0.826 local terms energy: -230.024298 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -66.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -763.201695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.201695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.201695 (E_RNA) where: Base-Base interactions energy: -547.668 where: short stacking energy: -225.041 Base-Backbone interact. energy: -0.026 local terms energy: -215.507649 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -61.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -649.493662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.493662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.493662 (E_RNA) where: Base-Base interactions energy: -454.424 where: short stacking energy: -196.694 Base-Backbone interact. energy: -0.892 local terms energy: -194.178244 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -661.713816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.713816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.713816 (E_RNA) where: Base-Base interactions energy: -469.128 where: short stacking energy: -186.152 Base-Backbone interact. energy: 6.130 local terms energy: -198.716209 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -45.225 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: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -694.025854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.025854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.025854 (E_RNA) where: Base-Base interactions energy: -500.490 where: short stacking energy: -205.105 Base-Backbone interact. energy: -1.400 local terms energy: -192.135490 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -592.208676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.208676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208676 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -162.042 Base-Backbone interact. energy: 0.376 local terms energy: -171.056454 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -507.747418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.747418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.747418 (E_RNA) where: Base-Base interactions energy: -343.476 where: short stacking energy: -149.684 Base-Backbone interact. energy: -0.481 local terms energy: -163.791312 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -375.002933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.002933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.002933 (E_RNA) where: Base-Base interactions energy: -220.209 where: short stacking energy: -98.097 Base-Backbone interact. energy: 0.655 local terms energy: -155.448260 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -21.992 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: 345 Temperature: 1.350000 Total energy: -358.915458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.915458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.915458 (E_RNA) where: Base-Base interactions energy: -217.971 where: short stacking energy: -124.306 Base-Backbone interact. energy: -0.077 local terms energy: -140.867458 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -26.241 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -792.813283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.813283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.813283 (E_RNA) where: Base-Base interactions energy: -558.868 where: short stacking energy: -236.527 Base-Backbone interact. energy: -0.192 local terms energy: -233.753778 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -62.274 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: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -780.451761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.451761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.451761 (E_RNA) where: Base-Base interactions energy: -559.401 where: short stacking energy: -223.989 Base-Backbone interact. energy: -0.840 local terms energy: -220.211219 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -64.212 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: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -738.838841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.838841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.838841 (E_RNA) where: Base-Base interactions energy: -517.100 where: short stacking energy: -221.210 Base-Backbone interact. energy: -0.432 local terms energy: -221.306071 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -657.428619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.428619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.428619 (E_RNA) where: Base-Base interactions energy: -449.559 where: short stacking energy: -197.295 Base-Backbone interact. energy: -2.618 local terms energy: -205.251430 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -57.232 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: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -686.708900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.708900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.708900 (E_RNA) where: Base-Base interactions energy: -485.740 where: short stacking energy: -206.771 Base-Backbone interact. energy: -1.412 local terms energy: -199.557556 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -54.855 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: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -653.420286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.420286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.420286 (E_RNA) where: Base-Base interactions energy: -464.427 where: short stacking energy: -179.770 Base-Backbone interact. energy: -0.741 local terms energy: -188.251984 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -47.925 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: 346 Temperature: 1.200000 Total energy: -563.630473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.630473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.630473 (E_RNA) where: Base-Base interactions energy: -397.392 where: short stacking energy: -167.263 Base-Backbone interact. energy: -1.560 local terms energy: -164.678812 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -45.002 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: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -524.199613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.199613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.199613 (E_RNA) where: Base-Base interactions energy: -361.631 where: short stacking energy: -163.191 Base-Backbone interact. energy: 6.265 local terms energy: -168.834008 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -40.324 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: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -389.372792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.372792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.372792 (E_RNA) where: Base-Base interactions energy: -245.878 where: short stacking energy: -120.458 Base-Backbone interact. energy: -0.777 local terms energy: -142.718522 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -337.689550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.689550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.689550 (E_RNA) where: Base-Base interactions energy: -203.752 where: short stacking energy: -122.578 Base-Backbone interact. energy: 0.674 local terms energy: -134.612487 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -782.210276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.210276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.210276 (E_RNA) where: Base-Base interactions energy: -557.859 where: short stacking energy: -236.645 Base-Backbone interact. energy: 0.140 local terms energy: -224.491048 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -62.591 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: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -782.389480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.389480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.389480 (E_RNA) where: Base-Base interactions energy: -566.634 where: short stacking energy: -223.950 Base-Backbone interact. energy: 2.559 local terms energy: -218.314390 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -752.446961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.446961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.446961 (E_RNA) where: Base-Base interactions energy: -524.958 where: short stacking energy: -228.906 Base-Backbone interact. energy: -0.966 local terms energy: -226.522860 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -707.332503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.332503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.332503 (E_RNA) where: Base-Base interactions energy: -519.768 where: short stacking energy: -227.946 Base-Backbone interact. energy: 1.209 local terms energy: -188.774353 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -54.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -644.635124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.635124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.635124 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -202.289 Base-Backbone interact. energy: -0.919 local terms energy: -201.814702 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -48.854 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -642.697340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.697340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.697340 (E_RNA) where: Base-Base interactions energy: -457.772 where: short stacking energy: -194.996 Base-Backbone interact. energy: -1.342 local terms energy: -183.583192 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -579.330964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.330964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.330964 (E_RNA) where: Base-Base interactions energy: -384.208 where: short stacking energy: -177.241 Base-Backbone interact. energy: -0.402 local terms energy: -194.721753 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -46.876 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -538.805005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.805005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.805005 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -153.648 Base-Backbone interact. energy: 3.472 local terms energy: -160.515394 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -34.517 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: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -389.460046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.460046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.460046 (E_RNA) where: Base-Base interactions energy: -247.743 where: short stacking energy: -107.035 Base-Backbone interact. energy: -0.135 local terms energy: -141.581829 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -307.254883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.254883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.254883 (E_RNA) where: Base-Base interactions energy: -204.829 where: short stacking energy: -90.795 Base-Backbone interact. energy: 3.894 local terms energy: -106.320463 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -781.036628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.036628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.036628 (E_RNA) where: Base-Base interactions energy: -557.112 where: short stacking energy: -221.551 Base-Backbone interact. energy: -0.032 local terms energy: -223.893116 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -58.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -772.748459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.748459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.748459 (E_RNA) where: Base-Base interactions energy: -550.753 where: short stacking energy: -246.678 Base-Backbone interact. energy: -0.793 local terms energy: -221.202319 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -65.178 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: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -764.171050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.171050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.171050 (E_RNA) where: Base-Base interactions energy: -545.034 where: short stacking energy: -228.219 Base-Backbone interact. energy: -0.231 local terms energy: -218.906256 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -71.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -715.627976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.627976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.627976 (E_RNA) where: Base-Base interactions energy: -503.109 where: short stacking energy: -211.512 Base-Backbone interact. energy: -2.336 local terms energy: -210.183459 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -636.247293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.247293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.247293 (E_RNA) where: Base-Base interactions energy: -444.265 where: short stacking energy: -196.356 Base-Backbone interact. energy: -1.034 local terms energy: -190.948690 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -50.424 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -636.241524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.241524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.241524 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -174.786 Base-Backbone interact. energy: -0.386 local terms energy: -197.645472 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -546.288021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.288021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.288021 (E_RNA) where: Base-Base interactions energy: -354.966 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.779 local terms energy: -190.543366 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -553.557491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.557491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.557491 (E_RNA) where: Base-Base interactions energy: -378.784 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.529 local terms energy: -174.244468 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -387.612217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.612217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.612217 (E_RNA) where: Base-Base interactions energy: -249.713 where: short stacking energy: -126.045 Base-Backbone interact. energy: -1.658 local terms energy: -136.241204 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -20.416 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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -318.900738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.900738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.900738 (E_RNA) where: Base-Base interactions energy: -193.657 where: short stacking energy: -121.319 Base-Backbone interact. energy: 0.648 local terms energy: -125.891949 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -761.601175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.601175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.601175 (E_RNA) where: Base-Base interactions energy: -543.437 where: short stacking energy: -222.341 Base-Backbone interact. energy: -0.672 local terms energy: -217.491758 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -761.666064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.666064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.666064 (E_RNA) where: Base-Base interactions energy: -543.479 where: short stacking energy: -227.288 Base-Backbone interact. energy: -1.004 local terms energy: -217.182431 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -750.717532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.717532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.717532 (E_RNA) where: Base-Base interactions energy: -528.722 where: short stacking energy: -230.673 Base-Backbone interact. energy: -0.068 local terms energy: -221.927776 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -688.515217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.515217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.515217 (E_RNA) where: Base-Base interactions energy: -488.839 where: short stacking energy: -205.865 Base-Backbone interact. energy: -0.552 local terms energy: -199.124655 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -54.337 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: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -642.103754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.103754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.103754 (E_RNA) where: Base-Base interactions energy: -451.149 where: short stacking energy: -188.652 Base-Backbone interact. energy: -0.232 local terms energy: -190.722377 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -622.678652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.678652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.678652 (E_RNA) where: Base-Base interactions energy: -434.075 where: short stacking energy: -173.189 Base-Backbone interact. energy: -1.288 local terms energy: -187.315872 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -532.584047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.584047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.584047 (E_RNA) where: Base-Base interactions energy: -375.765 where: short stacking energy: -167.808 Base-Backbone interact. energy: -1.744 local terms energy: -155.074754 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -33.896 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: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -527.236863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.236863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.236863 (E_RNA) where: Base-Base interactions energy: -370.748 where: short stacking energy: -146.470 Base-Backbone interact. energy: -1.118 local terms energy: -155.371336 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -455.095456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.095456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.095456 (E_RNA) where: Base-Base interactions energy: -303.821 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.200 local terms energy: -151.074462 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -27.783 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: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -365.496814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.496814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.496814 (E_RNA) where: Base-Base interactions energy: -241.592 where: short stacking energy: -117.344 Base-Backbone interact. energy: 1.775 local terms energy: -125.680146 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -773.825846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.825846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.825846 (E_RNA) where: Base-Base interactions energy: -558.778 where: short stacking energy: -224.664 Base-Backbone interact. energy: -1.235 local terms energy: -213.812909 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -56.042 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: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -783.560363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.560363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.560363 (E_RNA) where: Base-Base interactions energy: -556.688 where: short stacking energy: -229.519 Base-Backbone interact. energy: -0.101 local terms energy: -226.771357 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -68.164 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: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -759.252464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.252464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.252464 (E_RNA) where: Base-Base interactions energy: -533.478 where: short stacking energy: -227.940 Base-Backbone interact. energy: -0.547 local terms energy: -225.227416 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -69.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -681.878018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.878018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.878018 (E_RNA) where: Base-Base interactions energy: -470.097 where: short stacking energy: -204.582 Base-Backbone interact. energy: -1.611 local terms energy: -210.169994 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -663.459722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.459722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.459722 (E_RNA) where: Base-Base interactions energy: -461.930 where: short stacking energy: -190.715 Base-Backbone interact. energy: -0.910 local terms energy: -200.619096 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -636.486859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.486859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.486859 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -199.299 Base-Backbone interact. energy: -0.505 local terms energy: -195.256930 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -55.436 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: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -546.297009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.297009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.297009 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -173.259 Base-Backbone interact. energy: 1.101 local terms energy: -156.927967 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -529.248109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.248109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.248109 (E_RNA) where: Base-Base interactions energy: -372.853 where: short stacking energy: -163.858 Base-Backbone interact. energy: 0.289 local terms energy: -156.684712 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -32.777 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: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -479.926156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.926156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.926156 (E_RNA) where: Base-Base interactions energy: -309.360 where: short stacking energy: -151.457 Base-Backbone interact. energy: -1.709 local terms energy: -168.857296 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -366.282674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.282674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.282674 (E_RNA) where: Base-Base interactions energy: -227.673 where: short stacking energy: -101.326 Base-Backbone interact. energy: -0.433 local terms energy: -138.176799 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -766.643417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.643417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.643417 (E_RNA) where: Base-Base interactions energy: -556.877 where: short stacking energy: -225.546 Base-Backbone interact. energy: -1.041 local terms energy: -208.725843 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -781.146876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.146876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.146876 (E_RNA) where: Base-Base interactions energy: -551.002 where: short stacking energy: -241.173 Base-Backbone interact. energy: -0.492 local terms energy: -229.652621 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -66.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -753.291231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.291231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.291231 (E_RNA) where: Base-Base interactions energy: -539.758 where: short stacking energy: -223.595 Base-Backbone interact. energy: -0.250 local terms energy: -213.283386 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -68.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -704.685117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.685117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.685117 (E_RNA) where: Base-Base interactions energy: -499.318 where: short stacking energy: -208.832 Base-Backbone interact. energy: -0.208 local terms energy: -205.159163 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -58.922 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: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -665.279682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.279682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.279682 (E_RNA) where: Base-Base interactions energy: -468.947 where: short stacking energy: -181.721 Base-Backbone interact. energy: -1.047 local terms energy: -195.285611 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -51.533 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: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -624.377529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.377529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.377529 (E_RNA) where: Base-Base interactions energy: -434.619 where: short stacking energy: -195.350 Base-Backbone interact. energy: -0.388 local terms energy: -189.370927 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -543.608541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.608541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.608541 (E_RNA) where: Base-Base interactions energy: -369.272 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.055 local terms energy: -174.281883 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -523.648573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.648573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.648573 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.597 local terms energy: -159.947199 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -454.170404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.170404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.170404 (E_RNA) where: Base-Base interactions energy: -315.313 where: short stacking energy: -142.894 Base-Backbone interact. energy: 0.281 local terms energy: -139.137804 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -372.876564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.876564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.876564 (E_RNA) where: Base-Base interactions energy: -232.657 where: short stacking energy: -101.153 Base-Backbone interact. energy: -2.335 local terms energy: -137.884323 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -767.740639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.740639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.740639 (E_RNA) where: Base-Base interactions energy: -548.111 where: short stacking energy: -224.899 Base-Backbone interact. energy: -1.024 local terms energy: -218.605719 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -58.422 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: 352 Temperature: 0.950000 Total energy: -781.614480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.614480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.614480 (E_RNA) where: Base-Base interactions energy: -547.651 where: short stacking energy: -230.734 Base-Backbone interact. energy: -0.950 local terms energy: -233.013352 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -66.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -753.175950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.175950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.175950 (E_RNA) where: Base-Base interactions energy: -527.397 where: short stacking energy: -217.965 Base-Backbone interact. energy: -1.686 local terms energy: -224.093707 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -67.986 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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -706.384659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.384659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.384659 (E_RNA) where: Base-Base interactions energy: -506.192 where: short stacking energy: -208.705 Base-Backbone interact. energy: -0.474 local terms energy: -199.717987 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -61.785 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: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -670.763908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.763908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.763908 (E_RNA) where: Base-Base interactions energy: -471.229 where: short stacking energy: -196.736 Base-Backbone interact. energy: 0.188 local terms energy: -199.723345 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -616.714182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.714182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.714182 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -195.857 Base-Backbone interact. energy: -0.788 local terms energy: -185.112551 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -52.416 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -547.326825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.326825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.326825 (E_RNA) where: Base-Base interactions energy: -369.717 where: short stacking energy: -153.894 Base-Backbone interact. energy: 0.463 local terms energy: -178.072544 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -528.168960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.168960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.168960 (E_RNA) where: Base-Base interactions energy: -357.145 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.391 local terms energy: -170.632465 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -482.478729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.478729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.478729 (E_RNA) where: Base-Base interactions energy: -328.130 where: short stacking energy: -149.283 Base-Backbone interact. energy: 2.493 local terms energy: -156.841395 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -356.726042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.726042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.726042 (E_RNA) where: Base-Base interactions energy: -223.802 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.047 local terms energy: -132.877551 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -24.578 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: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -761.399392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.399392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.399392 (E_RNA) where: Base-Base interactions energy: -537.544 where: short stacking energy: -226.540 Base-Backbone interact. energy: -0.824 local terms energy: -223.030825 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -780.818331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.818331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.818331 (E_RNA) where: Base-Base interactions energy: -549.981 where: short stacking energy: -230.445 Base-Backbone interact. energy: -0.244 local terms energy: -230.593576 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -68.602 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: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -736.091672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.091672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.091672 (E_RNA) where: Base-Base interactions energy: -511.532 where: short stacking energy: -204.121 Base-Backbone interact. energy: -0.120 local terms energy: -224.439636 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -59.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -678.560627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.560627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.560627 (E_RNA) where: Base-Base interactions energy: -497.445 where: short stacking energy: -194.158 Base-Backbone interact. energy: -0.355 local terms energy: -180.760098 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -681.931481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.931481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.931481 (E_RNA) where: Base-Base interactions energy: -486.710 where: short stacking energy: -203.011 Base-Backbone interact. energy: -0.456 local terms energy: -194.766074 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -56.468 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: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -622.836821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.836821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.836821 (E_RNA) where: Base-Base interactions energy: -426.797 where: short stacking energy: -196.331 Base-Backbone interact. energy: -0.016 local terms energy: -196.023394 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -522.272251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.272251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.272251 (E_RNA) where: Base-Base interactions energy: -357.439 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.366 local terms energy: -164.466684 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -529.060245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.060245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.060245 (E_RNA) where: Base-Base interactions energy: -367.441 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.756 local terms energy: -160.863410 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -471.676273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.676273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.676273 (E_RNA) where: Base-Base interactions energy: -321.064 where: short stacking energy: -160.787 Base-Backbone interact. energy: 1.906 local terms energy: -152.517869 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -335.372058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.372058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.372058 (E_RNA) where: Base-Base interactions energy: -219.022 where: short stacking energy: -94.333 Base-Backbone interact. energy: -0.017 local terms energy: -116.333136 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -8.140 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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -781.884102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.884102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.884102 (E_RNA) where: Base-Base interactions energy: -556.437 where: short stacking energy: -230.021 Base-Backbone interact. energy: -0.459 local terms energy: -224.987850 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -749.754624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.754624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.754624 (E_RNA) where: Base-Base interactions energy: -523.258 where: short stacking energy: -213.647 Base-Backbone interact. energy: -1.537 local terms energy: -224.959480 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -60.048 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -742.216573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.216573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.216573 (E_RNA) where: Base-Base interactions energy: -532.010 where: short stacking energy: -208.802 Base-Backbone interact. energy: -1.622 local terms energy: -208.585096 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -59.505 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: 354 Temperature: 1.050000 Total energy: -691.278573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.278573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.278573 (E_RNA) where: Base-Base interactions energy: -493.943 where: short stacking energy: -194.503 Base-Backbone interact. energy: -2.336 local terms energy: -194.999474 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -700.075936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.075936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.075936 (E_RNA) where: Base-Base interactions energy: -489.042 where: short stacking energy: -198.673 Base-Backbone interact. energy: -1.027 local terms energy: -210.006720 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -633.922594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.922594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.922594 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -185.742 Base-Backbone interact. energy: -1.259 local terms energy: -193.733448 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -42.305 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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -557.384570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.384570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.384570 (E_RNA) where: Base-Base interactions energy: -389.006 where: short stacking energy: -166.769 Base-Backbone interact. energy: -1.696 local terms energy: -166.682419 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -535.257039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.257039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.257039 (E_RNA) where: Base-Base interactions energy: -376.829 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.842 local terms energy: -157.586015 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -476.924682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.924682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.924682 (E_RNA) where: Base-Base interactions energy: -304.178 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.502 local terms energy: -172.244158 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -29.685 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: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -364.420206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.420206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.420206 (E_RNA) where: Base-Base interactions energy: -226.627 where: short stacking energy: -109.282 Base-Backbone interact. energy: -0.253 local terms energy: -137.540728 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -786.378962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.378962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.378962 (E_RNA) where: Base-Base interactions energy: -563.520 where: short stacking energy: -241.025 Base-Backbone interact. energy: -0.252 local terms energy: -222.606637 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -61.103 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: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -766.673162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.673162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.673162 (E_RNA) where: Base-Base interactions energy: -548.479 where: short stacking energy: -218.044 Base-Backbone interact. energy: -1.860 local terms energy: -216.334705 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -56.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -743.002444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.002444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.002444 (E_RNA) where: Base-Base interactions energy: -515.806 where: short stacking energy: -208.884 Base-Backbone interact. energy: -0.469 local terms energy: -226.727179 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -61.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -724.997873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.997873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.997873 (E_RNA) where: Base-Base interactions energy: -529.646 where: short stacking energy: -216.278 Base-Backbone interact. energy: -0.354 local terms energy: -194.997759 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -55.758 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -666.413334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.413334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.413334 (E_RNA) where: Base-Base interactions energy: -476.241 where: short stacking energy: -201.945 Base-Backbone interact. energy: 1.093 local terms energy: -191.265605 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -52.794 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: 355 Temperature: 1.150000 Total energy: -618.123636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.123636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.123636 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -184.261 Base-Backbone interact. energy: 0.270 local terms energy: -200.065566 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -47.961 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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -543.994189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.994189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.994189 (E_RNA) where: Base-Base interactions energy: -388.566 where: short stacking energy: -152.127 Base-Backbone interact. energy: 3.214 local terms energy: -158.642750 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -31.070 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -556.997525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.997525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.997525 (E_RNA) where: Base-Base interactions energy: -395.624 where: short stacking energy: -171.449 Base-Backbone interact. energy: -1.020 local terms energy: -160.353642 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -31.033 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: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -461.977357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.977357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.977357 (E_RNA) where: Base-Base interactions energy: -301.692 where: short stacking energy: -139.855 Base-Backbone interact. energy: -1.056 local terms energy: -159.229547 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -35.762 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: 355 Temperature: 1.350000 Total energy: -356.955088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.955088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.955088 (E_RNA) where: Base-Base interactions energy: -231.128 where: short stacking energy: -96.616 Base-Backbone interact. energy: -0.464 local terms energy: -125.363251 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -20.411 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -774.011453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.011453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.011453 (E_RNA) where: Base-Base interactions energy: -549.483 where: short stacking energy: -223.079 Base-Backbone interact. energy: -0.389 local terms energy: -224.138624 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -766.572532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.572532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.572532 (E_RNA) where: Base-Base interactions energy: -544.853 where: short stacking energy: -227.069 Base-Backbone interact. energy: -0.203 local terms energy: -221.516119 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -61.655 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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -738.860915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.860915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.860915 (E_RNA) where: Base-Base interactions energy: -531.283 where: short stacking energy: -210.232 Base-Backbone interact. energy: 3.317 local terms energy: -210.894923 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -54.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -697.712327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.712327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.712327 (E_RNA) where: Base-Base interactions energy: -504.722 where: short stacking energy: -200.035 Base-Backbone interact. energy: -0.299 local terms energy: -192.690716 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -647.631713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.631713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.631713 (E_RNA) where: Base-Base interactions energy: -450.064 where: short stacking energy: -193.646 Base-Backbone interact. energy: 0.080 local terms energy: -197.647219 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -54.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -605.793861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.793861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.793861 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.308 local terms energy: -181.387284 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -534.082582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.082582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.082582 (E_RNA) where: Base-Base interactions energy: -372.978 where: short stacking energy: -155.210 Base-Backbone interact. energy: -1.061 local terms energy: -160.043569 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -546.983627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.983627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.983627 (E_RNA) where: Base-Base interactions energy: -363.127 where: short stacking energy: -160.239 Base-Backbone interact. energy: -1.570 local terms energy: -182.286905 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -325.495812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.495812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.495812 (E_RNA) where: Base-Base interactions energy: -190.109 where: short stacking energy: -80.860 Base-Backbone interact. energy: -0.906 local terms energy: -134.481171 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -441.819798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.819798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.819798 (E_RNA) where: Base-Base interactions energy: -305.848 where: short stacking energy: -138.625 Base-Backbone interact. energy: 4.366 local terms energy: -140.337672 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -20.460 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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -773.540836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.540836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.540836 (E_RNA) where: Base-Base interactions energy: -557.983 where: short stacking energy: -236.666 Base-Backbone interact. energy: -0.272 local terms energy: -215.285487 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -770.971026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.971026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.971026 (E_RNA) where: Base-Base interactions energy: -543.229 where: short stacking energy: -222.702 Base-Backbone interact. energy: -1.065 local terms energy: -226.677170 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -60.738 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: 357 Temperature: 1.000000 Total energy: -728.597756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.597756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.597756 (E_RNA) where: Base-Base interactions energy: -515.175 where: short stacking energy: -211.628 Base-Backbone interact. energy: -0.460 local terms energy: -212.963333 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -60.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -706.198009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.198009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.198009 (E_RNA) where: Base-Base interactions energy: -507.311 where: short stacking energy: -194.639 Base-Backbone interact. energy: -1.581 local terms energy: -197.306447 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -642.001245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.001245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.001245 (E_RNA) where: Base-Base interactions energy: -460.789 where: short stacking energy: -201.731 Base-Backbone interact. energy: 1.548 local terms energy: -182.760124 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -611.347118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.347118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.347118 (E_RNA) where: Base-Base interactions energy: -426.124 where: short stacking energy: -190.080 Base-Backbone interact. energy: 3.048 local terms energy: -188.270927 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -562.316725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.316725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.316725 (E_RNA) where: Base-Base interactions energy: -377.907 where: short stacking energy: -165.883 Base-Backbone interact. energy: 0.031 local terms energy: -184.441344 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -545.807658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.807658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.807658 (E_RNA) where: Base-Base interactions energy: -382.834 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.358 local terms energy: -162.616372 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -32.529 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: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -312.556324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.556324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.556324 (E_RNA) where: Base-Base interactions energy: -173.408 where: short stacking energy: -91.270 Base-Backbone interact. energy: -1.452 local terms energy: -137.696832 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -24.520 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: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -442.211614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.211614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.211614 (E_RNA) where: Base-Base interactions energy: -300.677 where: short stacking energy: -142.744 Base-Backbone interact. energy: 1.156 local terms energy: -142.690801 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -783.348505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.348505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.348505 (E_RNA) where: Base-Base interactions energy: -557.908 where: short stacking energy: -237.759 Base-Backbone interact. energy: 1.100 local terms energy: -226.540381 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -768.471655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.471655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.471655 (E_RNA) where: Base-Base interactions energy: -545.091 where: short stacking energy: -241.008 Base-Backbone interact. energy: -0.494 local terms energy: -222.886324 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -730.877205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.877205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.877205 (E_RNA) where: Base-Base interactions energy: -512.101 where: short stacking energy: -210.261 Base-Backbone interact. energy: 1.195 local terms energy: -219.971497 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -60.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -666.199065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.199065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.199065 (E_RNA) where: Base-Base interactions energy: -479.437 where: short stacking energy: -196.288 Base-Backbone interact. energy: -0.949 local terms energy: -185.812829 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -51.593 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: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -641.881208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.881208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.881208 (E_RNA) where: Base-Base interactions energy: -452.489 where: short stacking energy: -195.748 Base-Backbone interact. energy: 0.236 local terms energy: -189.628651 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -52.978 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: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -625.262042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.262042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.262042 (E_RNA) where: Base-Base interactions energy: -433.382 where: short stacking energy: -185.493 Base-Backbone interact. energy: -0.106 local terms energy: -191.774264 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -513.426188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.426188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.426188 (E_RNA) where: Base-Base interactions energy: -354.215 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.646 local terms energy: -158.564647 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -530.195464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.195464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.195464 (E_RNA) where: Base-Base interactions energy: -372.119 where: short stacking energy: -157.240 Base-Backbone interact. energy: 0.977 local terms energy: -159.053719 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -464.347904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.347904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.347904 (E_RNA) where: Base-Base interactions energy: -313.197 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.998 local terms energy: -150.152581 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -336.453914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.453914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.453914 (E_RNA) where: Base-Base interactions energy: -184.391 where: short stacking energy: -103.166 Base-Backbone interact. energy: -1.541 local terms energy: -150.521660 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -799.223801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.223801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.223801 (E_RNA) where: Base-Base interactions energy: -561.990 where: short stacking energy: -243.518 Base-Backbone interact. energy: -0.249 local terms energy: -236.984636 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -66.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -767.085278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.085278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.085278 (E_RNA) where: Base-Base interactions energy: -553.495 where: short stacking energy: -236.264 Base-Backbone interact. energy: -0.749 local terms energy: -212.840678 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -64.596 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: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -738.711489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.711489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.711489 (E_RNA) where: Base-Base interactions energy: -517.408 where: short stacking energy: -214.524 Base-Backbone interact. energy: -1.157 local terms energy: -220.145845 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -61.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -661.627927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.627927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.627927 (E_RNA) where: Base-Base interactions energy: -458.920 where: short stacking energy: -203.548 Base-Backbone interact. energy: -0.470 local terms energy: -202.238276 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -654.116243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.116243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.116243 (E_RNA) where: Base-Base interactions energy: -466.366 where: short stacking energy: -181.943 Base-Backbone interact. energy: 0.916 local terms energy: -188.666091 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -609.410138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.410138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.410138 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -182.739 Base-Backbone interact. energy: 0.117 local terms energy: -179.173306 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -521.959426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.959426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.959426 (E_RNA) where: Base-Base interactions energy: -360.893 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.502 local terms energy: -160.564717 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -520.362213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.362213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.362213 (E_RNA) where: Base-Base interactions energy: -353.686 where: short stacking energy: -149.119 Base-Backbone interact. energy: 0.479 local terms energy: -167.154349 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -24.301 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: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -473.611599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.611599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.611599 (E_RNA) where: Base-Base interactions energy: -327.149 where: short stacking energy: -153.838 Base-Backbone interact. energy: 1.652 local terms energy: -148.114592 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -324.370472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.370472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.370472 (E_RNA) where: Base-Base interactions energy: -197.376 where: short stacking energy: -99.815 Base-Backbone interact. energy: 0.722 local terms energy: -127.716139 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -2.877 tors. eta vs tors. theta energy: -12.572 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -790.076984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.076984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.076984 (E_RNA) where: Base-Base interactions energy: -558.965 where: short stacking energy: -233.656 Base-Backbone interact. energy: -0.253 local terms energy: -230.859070 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -63.784 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: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -765.976028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.976028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.976028 (E_RNA) where: Base-Base interactions energy: -559.925 where: short stacking energy: -218.995 Base-Backbone interact. energy: -1.215 local terms energy: -204.836707 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -61.009 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: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -736.078216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.078216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.078216 (E_RNA) where: Base-Base interactions energy: -523.946 where: short stacking energy: -218.630 Base-Backbone interact. energy: 1.700 local terms energy: -213.831643 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -57.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -673.047440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.047440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.047440 (E_RNA) where: Base-Base interactions energy: -486.629 where: short stacking energy: -218.892 Base-Backbone interact. energy: -0.918 local terms energy: -185.500062 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -54.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -668.275724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.275724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.275724 (E_RNA) where: Base-Base interactions energy: -453.745 where: short stacking energy: -199.094 Base-Backbone interact. energy: -2.235 local terms energy: -212.295787 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -56.154 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: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -645.907405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.907405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.907405 (E_RNA) where: Base-Base interactions energy: -451.491 where: short stacking energy: -195.197 Base-Backbone interact. energy: -0.812 local terms energy: -193.604327 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -48.009 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: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -542.361929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.361929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.361929 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -161.424 Base-Backbone interact. energy: -1.270 local terms energy: -159.637152 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -545.656056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.656056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.656056 (E_RNA) where: Base-Base interactions energy: -378.048 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.347 local terms energy: -167.261181 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -36.387 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: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -456.965340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.965340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.965340 (E_RNA) where: Base-Base interactions energy: -303.028 where: short stacking energy: -119.339 Base-Backbone interact. energy: -0.510 local terms energy: -153.427329 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.205 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: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -333.280307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.280307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.280307 (E_RNA) where: Base-Base interactions energy: -206.952 where: short stacking energy: -109.613 Base-Backbone interact. energy: 4.147 local terms energy: -130.475510 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -794.845850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.845850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.845850 (E_RNA) where: Base-Base interactions energy: -565.322 where: short stacking energy: -246.398 Base-Backbone interact. energy: -0.529 local terms energy: -228.994473 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -66.483 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: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -746.044629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.044629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.044629 (E_RNA) where: Base-Base interactions energy: -521.888 where: short stacking energy: -214.104 Base-Backbone interact. energy: -1.341 local terms energy: -222.815651 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -760.609284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.609284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.609284 (E_RNA) where: Base-Base interactions energy: -542.887 where: short stacking energy: -222.698 Base-Backbone interact. energy: -0.330 local terms energy: -217.392027 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -677.254326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.254326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.254326 (E_RNA) where: Base-Base interactions energy: -476.871 where: short stacking energy: -201.173 Base-Backbone interact. energy: 0.579 local terms energy: -200.962077 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -630.557316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.557316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.557316 (E_RNA) where: Base-Base interactions energy: -428.043 where: short stacking energy: -182.171 Base-Backbone interact. energy: 0.954 local terms energy: -203.468384 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -46.931 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: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -646.898026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.898026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.898026 (E_RNA) where: Base-Base interactions energy: -464.765 where: short stacking energy: -190.034 Base-Backbone interact. energy: -3.498 local terms energy: -178.634983 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -39.452 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: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -533.659167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.659167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.659167 (E_RNA) where: Base-Base interactions energy: -374.569 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.876 local terms energy: -158.214555 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -543.964598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.964598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.964598 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -164.131 Base-Backbone interact. energy: 0.357 local terms energy: -171.452609 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -475.615034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.615034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.615034 (E_RNA) where: Base-Base interactions energy: -314.301 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.312 local terms energy: -161.002273 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -29.593 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: 361 Temperature: 1.350000 Total energy: -375.352089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.352089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.352089 (E_RNA) where: Base-Base interactions energy: -230.884 where: short stacking energy: -129.483 Base-Backbone interact. energy: -0.420 local terms energy: -144.047970 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -789.433984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.433984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.433984 (E_RNA) where: Base-Base interactions energy: -570.359 where: short stacking energy: -239.474 Base-Backbone interact. energy: 0.539 local terms energy: -219.613283 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -774.680582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.680582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.680582 (E_RNA) where: Base-Base interactions energy: -554.791 where: short stacking energy: -221.969 Base-Backbone interact. energy: -1.400 local terms energy: -218.488909 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -59.014 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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -742.572826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.572826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.572826 (E_RNA) where: Base-Base interactions energy: -530.294 where: short stacking energy: -228.365 Base-Backbone interact. energy: -0.565 local terms energy: -211.713449 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -63.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -648.772833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.772833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.772833 (E_RNA) where: Base-Base interactions energy: -444.894 where: short stacking energy: -200.041 Base-Backbone interact. energy: -0.797 local terms energy: -203.081804 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -53.656 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: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -651.699669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.699669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.699669 (E_RNA) where: Base-Base interactions energy: -443.889 where: short stacking energy: -196.682 Base-Backbone interact. energy: -0.841 local terms energy: -206.970101 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -53.717 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: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -621.017632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.017632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.017632 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -194.203 Base-Backbone interact. energy: -0.506 local terms energy: -177.854053 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -44.707 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: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -548.817935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.817935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.817935 (E_RNA) where: Base-Base interactions energy: -386.675 where: short stacking energy: -167.864 Base-Backbone interact. energy: -2.449 local terms energy: -159.694054 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -34.233 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: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -489.948894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.948894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.948894 (E_RNA) where: Base-Base interactions energy: -326.509 where: short stacking energy: -146.672 Base-Backbone interact. energy: 1.430 local terms energy: -164.869908 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -33.090 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: 362 Temperature: 1.300000 Total energy: -359.852694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.852694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.852694 (E_RNA) where: Base-Base interactions energy: -215.392 where: short stacking energy: -112.609 Base-Backbone interact. energy: -1.187 local terms energy: -143.274189 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -21.170 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: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -446.764479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.764479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.764479 (E_RNA) where: Base-Base interactions energy: -303.702 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.410 local terms energy: -142.652222 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -793.913609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.913609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.913609 (E_RNA) where: Base-Base interactions energy: -565.747 where: short stacking energy: -231.500 Base-Backbone interact. energy: -0.546 local terms energy: -227.619934 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -63.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -766.756705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.756705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.756705 (E_RNA) where: Base-Base interactions energy: -557.371 where: short stacking energy: -227.080 Base-Backbone interact. energy: -0.632 local terms energy: -208.753303 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -65.024 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: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -762.102990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.102990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.102990 (E_RNA) where: Base-Base interactions energy: -549.274 where: short stacking energy: -220.300 Base-Backbone interact. energy: -0.448 local terms energy: -212.381151 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -63.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -648.763242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.763242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.763242 (E_RNA) where: Base-Base interactions energy: -449.190 where: short stacking energy: -190.169 Base-Backbone interact. energy: 0.897 local terms energy: -200.470202 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -635.417281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.417281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.417281 (E_RNA) where: Base-Base interactions energy: -448.550 where: short stacking energy: -201.905 Base-Backbone interact. energy: -0.683 local terms energy: -186.184206 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -627.376778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.376778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.376778 (E_RNA) where: Base-Base interactions energy: -441.957 where: short stacking energy: -177.349 Base-Backbone interact. energy: -1.819 local terms energy: -183.600839 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.674 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: 363 Temperature: 1.200000 Total energy: -540.352671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.352671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.352671 (E_RNA) where: Base-Base interactions energy: -388.780 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.011 local terms energy: -151.561772 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -469.863171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.863171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.863171 (E_RNA) where: Base-Base interactions energy: -319.117 where: short stacking energy: -136.810 Base-Backbone interact. energy: -0.017 local terms energy: -150.729186 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -371.638580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.638580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.638580 (E_RNA) where: Base-Base interactions energy: -236.757 where: short stacking energy: -121.833 Base-Backbone interact. energy: 1.789 local terms energy: -136.670749 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -409.009364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.009364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.009364 (E_RNA) where: Base-Base interactions energy: -268.625 where: short stacking energy: -116.796 Base-Backbone interact. energy: 1.997 local terms energy: -142.381419 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -26.765 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -782.456220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.456220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.456220 (E_RNA) where: Base-Base interactions energy: -557.680 where: short stacking energy: -233.628 Base-Backbone interact. energy: -0.715 local terms energy: -224.060755 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -774.556783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.556783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.556783 (E_RNA) where: Base-Base interactions energy: -546.995 where: short stacking energy: -222.622 Base-Backbone interact. energy: -0.298 local terms energy: -227.264472 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -65.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -765.344167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.344167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.344167 (E_RNA) where: Base-Base interactions energy: -552.959 where: short stacking energy: -236.556 Base-Backbone interact. energy: -0.583 local terms energy: -211.802839 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -65.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -652.321453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.321453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.321453 (E_RNA) where: Base-Base interactions energy: -453.786 where: short stacking energy: -192.167 Base-Backbone interact. energy: 0.111 local terms energy: -198.646850 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -683.317586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.317586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.317586 (E_RNA) where: Base-Base interactions energy: -490.992 where: short stacking energy: -180.943 Base-Backbone interact. energy: -1.448 local terms energy: -190.877260 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -615.859416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.859416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.859416 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -195.732 Base-Backbone interact. energy: 1.072 local terms energy: -173.301560 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -44.332 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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -547.740606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.740606 (E_RNA) where: Base-Base interactions energy: -372.335 where: short stacking energy: -163.053 Base-Backbone interact. energy: -1.068 local terms energy: -174.337965 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -571.679602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.679602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.679602 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -153.128 Base-Backbone interact. energy: 0.283 local terms energy: -152.555931 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -439.289732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.289732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.289732 (E_RNA) where: Base-Base interactions energy: -300.247 where: short stacking energy: -132.025 Base-Backbone interact. energy: -0.827 local terms energy: -138.215718 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -370.333291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.333291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.333291 (E_RNA) where: Base-Base interactions energy: -241.311 where: short stacking energy: -93.724 Base-Backbone interact. energy: 4.767 local terms energy: -133.789005 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -789.369371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.369371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.369371 (E_RNA) where: Base-Base interactions energy: -560.918 where: short stacking energy: -238.898 Base-Backbone interact. energy: -0.655 local terms energy: -227.796811 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -60.226 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -773.352015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.352015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.352015 (E_RNA) where: Base-Base interactions energy: -558.004 where: short stacking energy: -228.055 Base-Backbone interact. energy: 4.229 local terms energy: -219.576950 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -747.094378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.094378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.094378 (E_RNA) where: Base-Base interactions energy: -530.676 where: short stacking energy: -223.666 Base-Backbone interact. energy: 0.201 local terms energy: -216.620121 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -63.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -670.676324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.676324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.676324 (E_RNA) where: Base-Base interactions energy: -476.374 where: short stacking energy: -195.347 Base-Backbone interact. energy: 1.030 local terms energy: -195.331507 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -650.518323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.518323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.518323 (E_RNA) where: Base-Base interactions energy: -455.806 where: short stacking energy: -187.675 Base-Backbone interact. energy: -0.955 local terms energy: -193.756997 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -54.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -540.869409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.869409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.869409 (E_RNA) where: Base-Base interactions energy: -374.966 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.409 local terms energy: -165.494570 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -595.017685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.017685 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.906 local terms energy: -175.254023 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -543.528455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.528455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.528455 (E_RNA) where: Base-Base interactions energy: -378.411 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.957 local terms energy: -164.160835 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -450.358623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.358623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.358623 (E_RNA) where: Base-Base interactions energy: -306.598 where: short stacking energy: -128.076 Base-Backbone interact. energy: 0.972 local terms energy: -144.732358 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -31.005 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: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -356.940181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.940181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.940181 (E_RNA) where: Base-Base interactions energy: -212.652 where: short stacking energy: -96.434 Base-Backbone interact. energy: 0.553 local terms energy: -144.841275 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -15.010 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: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -785.530558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.530558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.530558 (E_RNA) where: Base-Base interactions energy: -556.553 where: short stacking energy: -230.668 Base-Backbone interact. energy: -0.248 local terms energy: -228.728889 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -65.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -769.145487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.145487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.145487 (E_RNA) where: Base-Base interactions energy: -547.244 where: short stacking energy: -233.524 Base-Backbone interact. energy: -1.165 local terms energy: -220.736422 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -63.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -734.967882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.967882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.967882 (E_RNA) where: Base-Base interactions energy: -521.628 where: short stacking energy: -216.356 Base-Backbone interact. energy: -0.645 local terms energy: -212.695307 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -61.219 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -686.070484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.070484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.070484 (E_RNA) where: Base-Base interactions energy: -497.482 where: short stacking energy: -186.599 Base-Backbone interact. energy: -2.189 local terms energy: -186.399816 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -53.223 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: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -636.838923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.838923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.838923 (E_RNA) where: Base-Base interactions energy: -450.778 where: short stacking energy: -199.070 Base-Backbone interact. energy: -0.967 local terms energy: -185.093519 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -47.483 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: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -562.701956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.701956 (E_RNA) where: Base-Base interactions energy: -389.870 where: short stacking energy: -173.963 Base-Backbone interact. energy: -0.623 local terms energy: -172.208771 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -604.601870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.601870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.601870 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -189.344 Base-Backbone interact. energy: 1.703 local terms energy: -184.699855 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -541.196759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.196759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.196759 (E_RNA) where: Base-Base interactions energy: -368.827 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.310 local terms energy: -172.059831 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -414.232179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.232179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.232179 (E_RNA) where: Base-Base interactions energy: -266.476 where: short stacking energy: -131.072 Base-Backbone interact. energy: -1.250 local terms energy: -146.505510 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -22.119 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: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -322.303701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.303701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.303701 (E_RNA) where: Base-Base interactions energy: -198.480 where: short stacking energy: -100.373 Base-Backbone interact. energy: 2.700 local terms energy: -126.523153 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -21.676 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: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -804.880455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.880455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.880455 (E_RNA) where: Base-Base interactions energy: -570.037 where: short stacking energy: -239.975 Base-Backbone interact. energy: -0.342 local terms energy: -234.501648 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -69.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -782.827808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.827808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.827808 (E_RNA) where: Base-Base interactions energy: -557.117 where: short stacking energy: -236.790 Base-Backbone interact. energy: -0.277 local terms energy: -225.433432 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -65.449 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: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -735.623433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.623433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.623433 (E_RNA) where: Base-Base interactions energy: -519.306 where: short stacking energy: -222.257 Base-Backbone interact. energy: -0.842 local terms energy: -215.475765 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -688.412532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.412532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.412532 (E_RNA) where: Base-Base interactions energy: -486.581 where: short stacking energy: -201.710 Base-Backbone interact. energy: -1.394 local terms energy: -200.437137 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -633.827798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.827798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.827798 (E_RNA) where: Base-Base interactions energy: -448.879 where: short stacking energy: -194.604 Base-Backbone interact. energy: -1.872 local terms energy: -183.076162 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -604.471971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.471971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.471971 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -178.993 Base-Backbone interact. energy: -1.260 local terms energy: -182.677332 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -42.106 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: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -556.813891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813891 (E_RNA) where: Base-Base interactions energy: -391.672 where: short stacking energy: -161.485 Base-Backbone interact. energy: -1.625 local terms energy: -163.516883 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -42.693 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: 367 Temperature: 1.250000 Total energy: -531.057926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.057926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.057926 (E_RNA) where: Base-Base interactions energy: -370.362 where: short stacking energy: -174.371 Base-Backbone interact. energy: -0.775 local terms energy: -159.920236 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -40.258 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: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -401.495601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.495601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.495601 (E_RNA) where: Base-Base interactions energy: -261.207 where: short stacking energy: -132.064 Base-Backbone interact. energy: -0.309 local terms energy: -139.980064 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -11.459 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: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -289.656717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.656717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.656717 (E_RNA) where: Base-Base interactions energy: -163.902 where: short stacking energy: -83.226 Base-Backbone interact. energy: 0.207 local terms energy: -125.961755 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -789.718890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.718890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.718890 (E_RNA) where: Base-Base interactions energy: -568.891 where: short stacking energy: -236.652 Base-Backbone interact. energy: -0.031 local terms energy: -220.796620 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -66.474 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: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -783.446095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.446095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.446095 (E_RNA) where: Base-Base interactions energy: -561.524 where: short stacking energy: -241.233 Base-Backbone interact. energy: -0.819 local terms energy: -221.102995 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -67.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -735.133240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.133240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.133240 (E_RNA) where: Base-Base interactions energy: -534.332 where: short stacking energy: -220.633 Base-Backbone interact. energy: -0.700 local terms energy: -200.101301 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -59.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -687.250417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.250417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.250417 (E_RNA) where: Base-Base interactions energy: -480.294 where: short stacking energy: -195.973 Base-Backbone interact. energy: 2.395 local terms energy: -209.351936 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -54.253 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: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -639.759688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.759688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.759688 (E_RNA) where: Base-Base interactions energy: -451.296 where: short stacking energy: -196.037 Base-Backbone interact. energy: 0.606 local terms energy: -189.069678 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -46.152 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: 368 Temperature: 1.150000 Total energy: -610.646641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.646641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.646641 (E_RNA) where: Base-Base interactions energy: -437.278 where: short stacking energy: -182.901 Base-Backbone interact. energy: -0.694 local terms energy: -172.674000 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -38.678 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -553.668264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.668264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.668264 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -163.839 Base-Backbone interact. energy: 2.691 local terms energy: -171.343419 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -40.486 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: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -518.266946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.266946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.266946 (E_RNA) where: Base-Base interactions energy: -353.553 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.642 local terms energy: -164.071790 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -424.511140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.511140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.511140 (E_RNA) where: Base-Base interactions energy: -266.902 where: short stacking energy: -116.110 Base-Backbone interact. energy: -0.172 local terms energy: -157.436363 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -27.234 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: 368 Temperature: 1.350000 Total energy: -315.321522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.321522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.321522 (E_RNA) where: Base-Base interactions energy: -175.092 where: short stacking energy: -95.191 Base-Backbone interact. energy: 2.181 local terms energy: -142.409984 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -786.760980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.760980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.760980 (E_RNA) where: Base-Base interactions energy: -550.462 where: short stacking energy: -240.347 Base-Backbone interact. energy: -0.433 local terms energy: -235.865800 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -71.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -776.455184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.455184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.455184 (E_RNA) where: Base-Base interactions energy: -553.964 where: short stacking energy: -235.693 Base-Backbone interact. energy: -0.367 local terms energy: -222.124223 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -753.555082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.555082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.555082 (E_RNA) where: Base-Base interactions energy: -529.892 where: short stacking energy: -217.837 Base-Backbone interact. energy: -0.937 local terms energy: -222.726451 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -61.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -664.858865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.858865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.858865 (E_RNA) where: Base-Base interactions energy: -461.664 where: short stacking energy: -211.975 Base-Backbone interact. energy: -1.855 local terms energy: -201.339959 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -51.718 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: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -658.978749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.978749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.978749 (E_RNA) where: Base-Base interactions energy: -470.423 where: short stacking energy: -180.112 Base-Backbone interact. energy: -0.766 local terms energy: -187.789647 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -41.671 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -606.766539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.766539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.766539 (E_RNA) where: Base-Base interactions energy: -430.460 where: short stacking energy: -197.087 Base-Backbone interact. energy: -0.100 local terms energy: -176.206653 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -558.198866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.198866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.198866 (E_RNA) where: Base-Base interactions energy: -389.708 where: short stacking energy: -157.318 Base-Backbone interact. energy: -1.232 local terms energy: -167.259256 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -25.228 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: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -522.108963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.108963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.108963 (E_RNA) where: Base-Base interactions energy: -358.329 where: short stacking energy: -153.630 Base-Backbone interact. energy: 3.172 local terms energy: -166.952171 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -17.642 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: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -410.309028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.309028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.309028 (E_RNA) where: Base-Base interactions energy: -281.250 where: short stacking energy: -117.261 Base-Backbone interact. energy: 0.368 local terms energy: -129.426928 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -342.725851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.725851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.725851 (E_RNA) where: Base-Base interactions energy: -232.082 where: short stacking energy: -129.398 Base-Backbone interact. energy: -0.575 local terms energy: -110.068835 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -1.043 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -789.246280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.246280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.246280 (E_RNA) where: Base-Base interactions energy: -560.910 where: short stacking energy: -238.147 Base-Backbone interact. energy: -0.677 local terms energy: -227.659077 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -68.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -781.172646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.172646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.172646 (E_RNA) where: Base-Base interactions energy: -565.319 where: short stacking energy: -238.230 Base-Backbone interact. energy: -0.887 local terms energy: -214.966756 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -66.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -755.838143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.838143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.838143 (E_RNA) where: Base-Base interactions energy: -540.404 where: short stacking energy: -224.050 Base-Backbone interact. energy: -0.642 local terms energy: -214.793133 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -64.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -653.969002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.969002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.969002 (E_RNA) where: Base-Base interactions energy: -458.665 where: short stacking energy: -209.744 Base-Backbone interact. energy: 1.207 local terms energy: -196.511518 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -57.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -666.607141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.607141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.607141 (E_RNA) where: Base-Base interactions energy: -467.509 where: short stacking energy: -198.527 Base-Backbone interact. energy: 0.170 local terms energy: -199.268925 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -617.104525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.104525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.104525 (E_RNA) where: Base-Base interactions energy: -434.479 where: short stacking energy: -192.446 Base-Backbone interact. energy: -0.787 local terms energy: -181.838168 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.057 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: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -532.447950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.447950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.447950 (E_RNA) where: Base-Base interactions energy: -371.519 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.582 local terms energy: -160.346918 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -33.581 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: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -501.291681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.291681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.291681 (E_RNA) where: Base-Base interactions energy: -330.196 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.322 local terms energy: -170.773915 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -406.899076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.899076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.899076 (E_RNA) where: Base-Base interactions energy: -268.353 where: short stacking energy: -110.494 Base-Backbone interact. energy: 3.542 local terms energy: -142.088173 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -11.461 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: 370 Temperature: 1.350000 Total energy: -307.398897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.398897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.398897 (E_RNA) where: Base-Base interactions energy: -169.849 where: short stacking energy: -80.811 Base-Backbone interact. energy: -0.372 local terms energy: -137.177603 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -15.658 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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -805.352268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.352268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.352268 (E_RNA) where: Base-Base interactions energy: -571.246 where: short stacking energy: -249.255 Base-Backbone interact. energy: -0.365 local terms energy: -233.741002 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -70.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -774.991131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.991131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.991131 (E_RNA) where: Base-Base interactions energy: -554.079 where: short stacking energy: -232.431 Base-Backbone interact. energy: -0.226 local terms energy: -220.686560 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -60.582 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: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -748.994198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.994198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.994198 (E_RNA) where: Base-Base interactions energy: -549.479 where: short stacking energy: -219.626 Base-Backbone interact. energy: 0.781 local terms energy: -200.295989 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -59.256 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: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -672.789067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.789067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.789067 (E_RNA) where: Base-Base interactions energy: -478.774 where: short stacking energy: -194.138 Base-Backbone interact. energy: -1.812 local terms energy: -192.202509 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -49.253 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: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -632.033054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.033054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.033054 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -187.448 Base-Backbone interact. energy: 0.342 local terms energy: -203.693050 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -619.670851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.670851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.670851 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -181.998 Base-Backbone interact. energy: -0.823 local terms energy: -180.450802 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -535.271132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.271132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.271132 (E_RNA) where: Base-Base interactions energy: -359.004 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.391 local terms energy: -175.875627 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -514.951117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.951117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.951117 (E_RNA) where: Base-Base interactions energy: -351.331 where: short stacking energy: -159.542 Base-Backbone interact. energy: -1.284 local terms energy: -162.336186 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -373.091269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.091269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.091269 (E_RNA) where: Base-Base interactions energy: -239.067 where: short stacking energy: -119.663 Base-Backbone interact. energy: 0.774 local terms energy: -134.797500 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -24.007 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -297.170724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.170724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.170724 (E_RNA) where: Base-Base interactions energy: -149.812 where: short stacking energy: -77.950 Base-Backbone interact. energy: 0.194 local terms energy: -147.552568 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -3.660 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -788.760005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.760005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.760005 (E_RNA) where: Base-Base interactions energy: -569.533 where: short stacking energy: -237.320 Base-Backbone interact. energy: -0.542 local terms energy: -218.685107 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -797.134711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.134711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.134711 (E_RNA) where: Base-Base interactions energy: -568.817 where: short stacking energy: -252.161 Base-Backbone interact. energy: -0.904 local terms energy: -227.413582 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -69.180 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: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -741.112198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.112198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.112198 (E_RNA) where: Base-Base interactions energy: -530.652 where: short stacking energy: -220.169 Base-Backbone interact. energy: -0.831 local terms energy: -209.629203 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -60.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -658.442138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.442138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.442138 (E_RNA) where: Base-Base interactions energy: -465.471 where: short stacking energy: -181.929 Base-Backbone interact. energy: -2.154 local terms energy: -190.817097 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -43.708 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -635.598610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.598610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.598610 (E_RNA) where: Base-Base interactions energy: -444.765 where: short stacking energy: -186.649 Base-Backbone interact. energy: -1.740 local terms energy: -189.094384 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -612.671159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.671159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.671159 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -187.028 Base-Backbone interact. energy: -1.170 local terms energy: -184.265963 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -54.590 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: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -556.497494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.497494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.497494 (E_RNA) where: Base-Base interactions energy: -393.187 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.456 local terms energy: -162.854395 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -531.753450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.753450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.753450 (E_RNA) where: Base-Base interactions energy: -357.470 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.024 local terms energy: -174.259953 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -393.473850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.473850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.473850 (E_RNA) where: Base-Base interactions energy: -242.840 where: short stacking energy: -114.574 Base-Backbone interact. energy: -0.364 local terms energy: -150.270119 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -295.633663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.633663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.633663 (E_RNA) where: Base-Base interactions energy: -167.987 where: short stacking energy: -99.581 Base-Backbone interact. energy: 0.268 local terms energy: -127.914570 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -785.484394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.484394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.484394 (E_RNA) where: Base-Base interactions energy: -558.329 where: short stacking energy: -223.656 Base-Backbone interact. energy: -0.255 local terms energy: -226.900650 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -65.774 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -770.332205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.332205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.332205 (E_RNA) where: Base-Base interactions energy: -535.454 where: short stacking energy: -233.727 Base-Backbone interact. energy: -0.904 local terms energy: -233.974278 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -70.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -721.496106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.496106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.496106 (E_RNA) where: Base-Base interactions energy: -508.822 where: short stacking energy: -213.341 Base-Backbone interact. energy: -0.912 local terms energy: -211.762562 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -59.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -638.598565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.598565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.598565 (E_RNA) where: Base-Base interactions energy: -434.373 where: short stacking energy: -200.318 Base-Backbone interact. energy: -0.373 local terms energy: -203.853082 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -650.301921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.301921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.301921 (E_RNA) where: Base-Base interactions energy: -461.086 where: short stacking energy: -188.155 Base-Backbone interact. energy: 0.153 local terms energy: -189.369278 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -629.134595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.134595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.134595 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -189.782 Base-Backbone interact. energy: 0.704 local terms energy: -191.705753 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -557.056478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.056478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.056478 (E_RNA) where: Base-Base interactions energy: -382.052 where: short stacking energy: -157.075 Base-Backbone interact. energy: 0.423 local terms energy: -175.427512 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -527.315214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.315214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.315214 (E_RNA) where: Base-Base interactions energy: -363.588 where: short stacking energy: -159.426 Base-Backbone interact. energy: -1.837 local terms energy: -161.890835 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -356.732137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.732137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.732137 (E_RNA) where: Base-Base interactions energy: -230.907 where: short stacking energy: -126.904 Base-Backbone interact. energy: -1.217 local terms energy: -124.607655 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -307.617776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.617776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.617776 (E_RNA) where: Base-Base interactions energy: -182.234 where: short stacking energy: -89.428 Base-Backbone interact. energy: -0.726 local terms energy: -124.658250 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -791.568467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.568467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.568467 (E_RNA) where: Base-Base interactions energy: -569.134 where: short stacking energy: -235.710 Base-Backbone interact. energy: -0.406 local terms energy: -222.029168 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -765.411457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.411457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.411457 (E_RNA) where: Base-Base interactions energy: -537.961 where: short stacking energy: -223.298 Base-Backbone interact. energy: -0.053 local terms energy: -227.397471 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -68.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -732.693268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.693268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.693268 (E_RNA) where: Base-Base interactions energy: -539.216 where: short stacking energy: -206.906 Base-Backbone interact. energy: -0.572 local terms energy: -192.904969 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -50.091 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: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -660.558076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.558076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.558076 (E_RNA) where: Base-Base interactions energy: -457.625 where: short stacking energy: -190.927 Base-Backbone interact. energy: -1.002 local terms energy: -201.931575 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -651.573547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.573547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.573547 (E_RNA) where: Base-Base interactions energy: -452.294 where: short stacking energy: -200.416 Base-Backbone interact. energy: -0.446 local terms energy: -198.833197 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -632.694944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.694944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.694944 (E_RNA) where: Base-Base interactions energy: -453.363 where: short stacking energy: -182.225 Base-Backbone interact. energy: -0.431 local terms energy: -178.901431 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -525.197901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.197901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.197901 (E_RNA) where: Base-Base interactions energy: -350.892 where: short stacking energy: -157.048 Base-Backbone interact. energy: 1.171 local terms energy: -175.477455 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -35.381 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: 374 Temperature: 1.250000 Total energy: -510.920255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.920255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.920255 (E_RNA) where: Base-Base interactions energy: -359.209 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.192 local terms energy: -151.519898 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -27.877 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: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -376.716231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.716231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.716231 (E_RNA) where: Base-Base interactions energy: -239.855 where: short stacking energy: -114.162 Base-Backbone interact. energy: -0.558 local terms energy: -136.303280 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -284.412546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.412546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.412546 (E_RNA) where: Base-Base interactions energy: -163.952 where: short stacking energy: -76.852 Base-Backbone interact. energy: -1.028 local terms energy: -119.432842 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -15.821 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -769.920289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.920289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.920289 (E_RNA) where: Base-Base interactions energy: -546.095 where: short stacking energy: -229.794 Base-Backbone interact. energy: -0.828 local terms energy: -222.996750 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -64.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -759.280542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.280542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.280542 (E_RNA) where: Base-Base interactions energy: -524.257 where: short stacking energy: -228.797 Base-Backbone interact. energy: -0.351 local terms energy: -234.671702 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -69.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -745.703802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.703802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.703802 (E_RNA) where: Base-Base interactions energy: -520.508 where: short stacking energy: -218.774 Base-Backbone interact. energy: -0.304 local terms energy: -224.891459 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -60.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -642.613965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.613965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.613965 (E_RNA) where: Base-Base interactions energy: -451.786 where: short stacking energy: -199.592 Base-Backbone interact. energy: 1.464 local terms energy: -192.291354 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -48.746 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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -645.953128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.953128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.953128 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -191.357 Base-Backbone interact. energy: -1.149 local terms energy: -203.716900 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -626.235959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.235959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.235959 (E_RNA) where: Base-Base interactions energy: -442.625 where: short stacking energy: -179.752 Base-Backbone interact. energy: 1.833 local terms energy: -185.444188 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -500.739191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.739191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.739191 (E_RNA) where: Base-Base interactions energy: -345.786 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.451 local terms energy: -154.501979 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -32.066 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: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -533.383716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.383716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.383716 (E_RNA) where: Base-Base interactions energy: -367.205 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.330 local terms energy: -165.849056 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -29.829 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: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -438.770309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.770309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.770309 (E_RNA) where: Base-Base interactions energy: -284.255 where: short stacking energy: -127.961 Base-Backbone interact. energy: -1.213 local terms energy: -153.302442 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -315.317404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.317404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.317404 (E_RNA) where: Base-Base interactions energy: -178.449 where: short stacking energy: -96.424 Base-Backbone interact. energy: -0.377 local terms energy: -136.490912 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -775.431420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.431420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.431420 (E_RNA) where: Base-Base interactions energy: -559.793 where: short stacking energy: -222.987 Base-Backbone interact. energy: -0.561 local terms energy: -215.077149 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -61.630 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: 376 Temperature: 0.950000 Total energy: -789.410313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.410313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.410313 (E_RNA) where: Base-Base interactions energy: -564.555 where: short stacking energy: -236.369 Base-Backbone interact. energy: 0.619 local terms energy: -225.474074 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -66.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -751.373946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.373946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.373946 (E_RNA) where: Base-Base interactions energy: -532.819 where: short stacking energy: -218.464 Base-Backbone interact. energy: 1.438 local terms energy: -219.992945 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -62.662 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -657.673863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.673863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.673863 (E_RNA) where: Base-Base interactions energy: -448.538 where: short stacking energy: -205.885 Base-Backbone interact. energy: -0.745 local terms energy: -208.390856 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -636.930679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.930679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.930679 (E_RNA) where: Base-Base interactions energy: -450.351 where: short stacking energy: -180.303 Base-Backbone interact. energy: -0.743 local terms energy: -185.836791 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -622.186198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.186198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.186198 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -183.915 Base-Backbone interact. energy: -3.735 local terms energy: -186.864298 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -491.395014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.395014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.395014 (E_RNA) where: Base-Base interactions energy: -341.831 where: short stacking energy: -143.932 Base-Backbone interact. energy: -1.067 local terms energy: -148.496896 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -21.240 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: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -545.330621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.330621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.330621 (E_RNA) where: Base-Base interactions energy: -370.460 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.071 local terms energy: -174.799269 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -466.733242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.733242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.733242 (E_RNA) where: Base-Base interactions energy: -315.175 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.084 local terms energy: -151.474264 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -295.787835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.787835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.787835 (E_RNA) where: Base-Base interactions energy: -168.440 where: short stacking energy: -96.257 Base-Backbone interact. energy: -0.715 local terms energy: -126.633327 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -7.702 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: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -779.530033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.530033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.530033 (E_RNA) where: Base-Base interactions energy: -553.671 where: short stacking energy: -238.637 Base-Backbone interact. energy: -0.206 local terms energy: -225.653780 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -67.127 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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -766.643876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.643876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.643876 (E_RNA) where: Base-Base interactions energy: -549.428 where: short stacking energy: -235.011 Base-Backbone interact. energy: -0.010 local terms energy: -217.205558 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -66.005 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -750.640096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.640096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.640096 (E_RNA) where: Base-Base interactions energy: -527.613 where: short stacking energy: -205.043 Base-Backbone interact. energy: -0.738 local terms energy: -222.289497 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -60.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -654.373289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.373289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.373289 (E_RNA) where: Base-Base interactions energy: -456.757 where: short stacking energy: -182.956 Base-Backbone interact. energy: -2.183 local terms energy: -195.433425 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -50.650 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: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -652.974787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.974787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.974787 (E_RNA) where: Base-Base interactions energy: -449.906 where: short stacking energy: -192.835 Base-Backbone interact. energy: -0.724 local terms energy: -202.345166 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -53.255 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -629.330450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.330450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.330450 (E_RNA) where: Base-Base interactions energy: -432.275 where: short stacking energy: -190.604 Base-Backbone interact. energy: 0.472 local terms energy: -197.527899 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -510.042819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.042819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.042819 (E_RNA) where: Base-Base interactions energy: -337.945 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.293 local terms energy: -171.804527 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -556.456049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.456049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.456049 (E_RNA) where: Base-Base interactions energy: -377.814 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.828 local terms energy: -177.814711 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -41.781 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -488.773832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.773832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.773832 (E_RNA) where: Base-Base interactions energy: -321.133 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.074 local terms energy: -167.567584 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -277.662829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.662829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.662829 (E_RNA) where: Base-Base interactions energy: -150.160 where: short stacking energy: -87.431 Base-Backbone interact. energy: -1.534 local terms energy: -125.968934 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -807.212797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.212797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.212797 (E_RNA) where: Base-Base interactions energy: -576.295 where: short stacking energy: -247.378 Base-Backbone interact. energy: 0.619 local terms energy: -231.536789 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -69.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -767.851543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.851543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.851543 (E_RNA) where: Base-Base interactions energy: -540.716 where: short stacking energy: -228.402 Base-Backbone interact. energy: -0.715 local terms energy: -226.420806 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -68.976 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: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -760.292422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.292422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.292422 (E_RNA) where: Base-Base interactions energy: -547.365 where: short stacking energy: -224.907 Base-Backbone interact. energy: 3.235 local terms energy: -216.163042 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -61.572 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: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -655.145583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.145583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.145583 (E_RNA) where: Base-Base interactions energy: -459.258 where: short stacking energy: -206.109 Base-Backbone interact. energy: -1.692 local terms energy: -194.195554 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -628.367443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.367443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.367443 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -189.926 Base-Backbone interact. energy: -1.193 local terms energy: -193.119726 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -629.125815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.125815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.125815 (E_RNA) where: Base-Base interactions energy: -446.692 where: short stacking energy: -185.784 Base-Backbone interact. energy: -0.215 local terms energy: -182.219017 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -571.760809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.760809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.760809 (E_RNA) where: Base-Base interactions energy: -387.302 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.272 local terms energy: -184.187265 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -509.469044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.469044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.469044 (E_RNA) where: Base-Base interactions energy: -340.099 where: short stacking energy: -148.962 Base-Backbone interact. energy: -0.956 local terms energy: -168.413443 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -30.296 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: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -493.273470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.273470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.273470 (E_RNA) where: Base-Base interactions energy: -338.303 where: short stacking energy: -155.149 Base-Backbone interact. energy: 0.286 local terms energy: -155.256850 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -32.863 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -284.938896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.938896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.938896 (E_RNA) where: Base-Base interactions energy: -158.765 where: short stacking energy: -97.825 Base-Backbone interact. energy: 2.791 local terms energy: -128.965308 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -12.200 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: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -786.458443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.458443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.458443 (E_RNA) where: Base-Base interactions energy: -556.231 where: short stacking energy: -238.336 Base-Backbone interact. energy: -1.356 local terms energy: -228.871590 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -767.501533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.501533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.501533 (E_RNA) where: Base-Base interactions energy: -540.832 where: short stacking energy: -219.301 Base-Backbone interact. energy: -0.779 local terms energy: -225.890824 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -757.362118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.362118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.362118 (E_RNA) where: Base-Base interactions energy: -548.922 where: short stacking energy: -231.380 Base-Backbone interact. energy: -0.698 local terms energy: -207.742368 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -63.092 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: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -651.782826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.782826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.782826 (E_RNA) where: Base-Base interactions energy: -467.250 where: short stacking energy: -186.397 Base-Backbone interact. energy: 2.250 local terms energy: -186.782186 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -649.525261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.525261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.525261 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -194.428 Base-Backbone interact. energy: -0.194 local terms energy: -207.822970 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -618.929518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.929518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.929518 (E_RNA) where: Base-Base interactions energy: -445.277 where: short stacking energy: -195.826 Base-Backbone interact. energy: -1.165 local terms energy: -172.487452 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -594.075439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.075439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075439 (E_RNA) where: Base-Base interactions energy: -412.776 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.647 local terms energy: -180.652909 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -43.505 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: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -505.353163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.353163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.353163 (E_RNA) where: Base-Base interactions energy: -331.526 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.344 local terms energy: -173.483566 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -493.581567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.581567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.581567 (E_RNA) where: Base-Base interactions energy: -337.271 where: short stacking energy: -142.489 Base-Backbone interact. energy: -0.347 local terms energy: -155.962767 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -303.951731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.951731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.951731 (E_RNA) where: Base-Base interactions energy: -173.939 where: short stacking energy: -90.370 Base-Backbone interact. energy: -0.825 local terms energy: -129.187326 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -786.411614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.411614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.411614 (E_RNA) where: Base-Base interactions energy: -559.145 where: short stacking energy: -242.142 Base-Backbone interact. energy: -0.638 local terms energy: -226.628773 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -68.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -766.033676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.033676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.033676 (E_RNA) where: Base-Base interactions energy: -533.834 where: short stacking energy: -232.561 Base-Backbone interact. energy: -0.885 local terms energy: -231.315145 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -67.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -758.407874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.407874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.407874 (E_RNA) where: Base-Base interactions energy: -549.308 where: short stacking energy: -227.002 Base-Backbone interact. energy: -0.993 local terms energy: -208.106820 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -63.478 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -674.540824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.540824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.540824 (E_RNA) where: Base-Base interactions energy: -488.090 where: short stacking energy: -184.549 Base-Backbone interact. energy: -0.466 local terms energy: -185.983980 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -44.725 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: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -624.229034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.229034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.229034 (E_RNA) where: Base-Base interactions energy: -436.436 where: short stacking energy: -184.053 Base-Backbone interact. energy: -0.649 local terms energy: -187.143624 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -649.137174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.137174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.137174 (E_RNA) where: Base-Base interactions energy: -469.566 where: short stacking energy: -204.134 Base-Backbone interact. energy: -1.043 local terms energy: -178.528042 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -53.213 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -598.422125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.422125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.422125 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.672 local terms energy: -169.390755 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -42.299 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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -499.114151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.114151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.114151 (E_RNA) where: Base-Base interactions energy: -339.397 where: short stacking energy: -136.413 Base-Backbone interact. energy: 0.060 local terms energy: -159.776716 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -22.048 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: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -498.035448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.035448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.035448 (E_RNA) where: Base-Base interactions energy: -343.538 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.653 local terms energy: -153.843935 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -28.716 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: 380 Temperature: 1.350000 Total energy: -305.752331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.752331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.752331 (E_RNA) where: Base-Base interactions energy: -175.860 where: short stacking energy: -82.345 Base-Backbone interact. energy: -1.441 local terms energy: -128.451638 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -787.621512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.621512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.621512 (E_RNA) where: Base-Base interactions energy: -560.472 where: short stacking energy: -241.891 Base-Backbone interact. energy: -0.026 local terms energy: -227.123230 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -69.873 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -772.698657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.698657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.698657 (E_RNA) where: Base-Base interactions energy: -543.049 where: short stacking energy: -233.835 Base-Backbone interact. energy: -1.665 local terms energy: -227.984717 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -67.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -758.464101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.464101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.464101 (E_RNA) where: Base-Base interactions energy: -546.466 where: short stacking energy: -227.178 Base-Backbone interact. energy: 0.534 local terms energy: -212.531583 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -64.034 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: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -662.283538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.283538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.283538 (E_RNA) where: Base-Base interactions energy: -466.594 where: short stacking energy: -211.140 Base-Backbone interact. energy: -0.600 local terms energy: -195.090028 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -622.180417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.180417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.180417 (E_RNA) where: Base-Base interactions energy: -424.315 where: short stacking energy: -181.511 Base-Backbone interact. energy: -0.709 local terms energy: -197.156703 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -596.545546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.545546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.545546 (E_RNA) where: Base-Base interactions energy: -413.221 where: short stacking energy: -181.202 Base-Backbone interact. energy: -0.378 local terms energy: -182.947177 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -618.406819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.406819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.406819 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -185.432 Base-Backbone interact. energy: -1.399 local terms energy: -184.745902 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -502.370349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.370349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.370349 (E_RNA) where: Base-Base interactions energy: -344.131 where: short stacking energy: -161.259 Base-Backbone interact. energy: 1.883 local terms energy: -160.122746 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -447.457155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.457155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.457155 (E_RNA) where: Base-Base interactions energy: -303.203 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.919 local terms energy: -143.335803 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -317.464863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.464863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.464863 (E_RNA) where: Base-Base interactions energy: -201.994 where: short stacking energy: -82.344 Base-Backbone interact. energy: 6.291 local terms energy: -121.761503 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -792.529685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.529685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.529685 (E_RNA) where: Base-Base interactions energy: -561.179 where: short stacking energy: -238.982 Base-Backbone interact. energy: -0.630 local terms energy: -230.720641 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -68.461 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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -773.981453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.981453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.981453 (E_RNA) where: Base-Base interactions energy: -557.373 where: short stacking energy: -225.270 Base-Backbone interact. energy: -0.238 local terms energy: -216.370529 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -754.855556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.855556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.855556 (E_RNA) where: Base-Base interactions energy: -530.880 where: short stacking energy: -226.105 Base-Backbone interact. energy: -0.968 local terms energy: -223.008181 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -671.277400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.277400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.277400 (E_RNA) where: Base-Base interactions energy: -479.875 where: short stacking energy: -191.237 Base-Backbone interact. energy: -0.815 local terms energy: -190.587438 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -608.334203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.334203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.334203 (E_RNA) where: Base-Base interactions energy: -415.718 where: short stacking energy: -172.742 Base-Backbone interact. energy: -0.602 local terms energy: -192.014750 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -636.086927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.086927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.086927 (E_RNA) where: Base-Base interactions energy: -449.476 where: short stacking energy: -181.866 Base-Backbone interact. energy: 0.663 local terms energy: -187.274412 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -620.400794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.400794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.400794 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -189.059 Base-Backbone interact. energy: -0.650 local terms energy: -197.867398 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -516.895329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.895329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.895329 (E_RNA) where: Base-Base interactions energy: -351.027 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.801 local terms energy: -165.067103 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -479.755473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.755473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.755473 (E_RNA) where: Base-Base interactions energy: -328.827 where: short stacking energy: -137.314 Base-Backbone interact. energy: 1.671 local terms energy: -152.599996 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -302.432388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.432388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.432388 (E_RNA) where: Base-Base interactions energy: -181.933 where: short stacking energy: -87.730 Base-Backbone interact. energy: -0.830 local terms energy: -119.668956 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -4.792 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: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -786.381880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.381880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.381880 (E_RNA) where: Base-Base interactions energy: -555.606 where: short stacking energy: -243.802 Base-Backbone interact. energy: -0.419 local terms energy: -230.356878 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -66.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -773.991817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.991817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.991817 (E_RNA) where: Base-Base interactions energy: -546.671 where: short stacking energy: -224.997 Base-Backbone interact. energy: -0.803 local terms energy: -226.517431 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -57.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -747.708816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.708816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.708816 (E_RNA) where: Base-Base interactions energy: -540.576 where: short stacking energy: -230.836 Base-Backbone interact. energy: 0.057 local terms energy: -207.189030 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -66.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -683.061243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.061243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.061243 (E_RNA) where: Base-Base interactions energy: -486.207 where: short stacking energy: -194.313 Base-Backbone interact. energy: -2.296 local terms energy: -194.558063 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -53.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -621.654983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.654983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.654983 (E_RNA) where: Base-Base interactions energy: -442.244 where: short stacking energy: -191.121 Base-Backbone interact. energy: -0.205 local terms energy: -179.206040 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -623.166346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.166346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.166346 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -186.195 Base-Backbone interact. energy: -1.200 local terms energy: -180.438930 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -601.112905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.112905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.112905 (E_RNA) where: Base-Base interactions energy: -416.261 where: short stacking energy: -160.112 Base-Backbone interact. energy: 0.173 local terms energy: -185.025816 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -483.557334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.557334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.557334 (E_RNA) where: Base-Base interactions energy: -342.740 where: short stacking energy: -138.356 Base-Backbone interact. energy: -0.410 local terms energy: -140.406774 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -21.426 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: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -496.783533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.783533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.783533 (E_RNA) where: Base-Base interactions energy: -342.312 where: short stacking energy: -147.017 Base-Backbone interact. energy: 0.469 local terms energy: -154.940879 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -310.569643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.569643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.569643 (E_RNA) where: Base-Base interactions energy: -169.209 where: short stacking energy: -80.945 Base-Backbone interact. energy: -0.493 local terms energy: -140.867381 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -11.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -781.800922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.800922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.800922 (E_RNA) where: Base-Base interactions energy: -561.604 where: short stacking energy: -221.365 Base-Backbone interact. energy: -1.071 local terms energy: -219.125979 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -61.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -775.117552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.117552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.117552 (E_RNA) where: Base-Base interactions energy: -550.526 where: short stacking energy: -241.570 Base-Backbone interact. energy: -1.274 local terms energy: -223.317347 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -68.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -762.490934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.490934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.490934 (E_RNA) where: Base-Base interactions energy: -543.601 where: short stacking energy: -223.569 Base-Backbone interact. energy: -0.194 local terms energy: -218.695921 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -674.910173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.910173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.910173 (E_RNA) where: Base-Base interactions energy: -480.275 where: short stacking energy: -188.996 Base-Backbone interact. energy: 0.609 local terms energy: -195.244354 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -643.582740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.582740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.582740 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -193.918 Base-Backbone interact. energy: -0.516 local terms energy: -200.951751 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -47.508 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: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -618.684878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.684878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.684878 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -193.743 Base-Backbone interact. energy: 0.161 local terms energy: -191.112448 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -588.597140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.597140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.597140 (E_RNA) where: Base-Base interactions energy: -408.021 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.380 local terms energy: -180.196510 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -36.609 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: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -491.792372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.792372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.792372 (E_RNA) where: Base-Base interactions energy: -323.809 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.226 local terms energy: -167.757423 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -31.863 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -501.781647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.781647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.781647 (E_RNA) where: Base-Base interactions energy: -350.871 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.561 local terms energy: -150.349698 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -20.777 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: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -301.666643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.666643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.666643 (E_RNA) where: Base-Base interactions energy: -152.627 where: short stacking energy: -87.602 Base-Backbone interact. energy: 1.067 local terms energy: -150.106531 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -790.810230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.810230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.810230 (E_RNA) where: Base-Base interactions energy: -568.062 where: short stacking energy: -231.938 Base-Backbone interact. energy: -1.075 local terms energy: -221.673842 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -62.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -778.820494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.820494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.820494 (E_RNA) where: Base-Base interactions energy: -564.583 where: short stacking energy: -250.192 Base-Backbone interact. energy: -0.292 local terms energy: -213.945144 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -758.648976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.648976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.648976 (E_RNA) where: Base-Base interactions energy: -549.055 where: short stacking energy: -238.723 Base-Backbone interact. energy: -0.072 local terms energy: -209.521817 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -66.624 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: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -666.930762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.930762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.930762 (E_RNA) where: Base-Base interactions energy: -471.406 where: short stacking energy: -203.917 Base-Backbone interact. energy: -0.832 local terms energy: -194.692896 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -56.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -669.890495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.890495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.890495 (E_RNA) where: Base-Base interactions energy: -482.428 where: short stacking energy: -199.655 Base-Backbone interact. energy: -0.772 local terms energy: -186.690220 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -53.208 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: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -617.595074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.595074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.595074 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -187.052 Base-Backbone interact. energy: -2.391 local terms energy: -181.819489 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -594.883455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.883455 (E_RNA) where: Base-Base interactions energy: -413.688 where: short stacking energy: -174.889 Base-Backbone interact. energy: 0.579 local terms energy: -181.774804 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -520.193148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.193148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.193148 (E_RNA) where: Base-Base interactions energy: -355.308 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.933 local terms energy: -163.952537 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -441.608282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.608282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.608282 (E_RNA) where: Base-Base interactions energy: -283.174 where: short stacking energy: -115.265 Base-Backbone interact. energy: 0.684 local terms energy: -159.117987 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -21.455 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: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -305.280942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.280942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.280942 (E_RNA) where: Base-Base interactions energy: -193.108 where: short stacking energy: -89.503 Base-Backbone interact. energy: 3.411 local terms energy: -115.583882 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -7.572 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: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -790.930574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.930574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.930574 (E_RNA) where: Base-Base interactions energy: -560.005 where: short stacking energy: -233.033 Base-Backbone interact. energy: -0.743 local terms energy: -230.183082 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -64.885 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -774.658779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.658779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.658779 (E_RNA) where: Base-Base interactions energy: -552.906 where: short stacking energy: -227.701 Base-Backbone interact. energy: -0.110 local terms energy: -221.642310 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -763.849831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.849831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.849831 (E_RNA) where: Base-Base interactions energy: -546.779 where: short stacking energy: -227.269 Base-Backbone interact. energy: -0.402 local terms energy: -216.668645 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -66.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -689.828628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.828628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.828628 (E_RNA) where: Base-Base interactions energy: -472.170 where: short stacking energy: -204.512 Base-Backbone interact. energy: 0.333 local terms energy: -217.991663 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -55.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -659.999853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.999853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.999853 (E_RNA) where: Base-Base interactions energy: -474.613 where: short stacking energy: -189.337 Base-Backbone interact. energy: 1.014 local terms energy: -186.400724 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -53.512 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: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -613.039809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.039809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.039809 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -182.749 Base-Backbone interact. energy: -1.377 local terms energy: -180.109481 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -43.762 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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -589.014730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.014730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.014730 (E_RNA) where: Base-Base interactions energy: -409.960 where: short stacking energy: -180.018 Base-Backbone interact. energy: -0.692 local terms energy: -178.363167 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -522.960488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.960488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.960488 (E_RNA) where: Base-Base interactions energy: -360.393 where: short stacking energy: -147.481 Base-Backbone interact. energy: -0.703 local terms energy: -161.864025 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -24.064 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: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -458.465629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.465629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.465629 (E_RNA) where: Base-Base interactions energy: -314.121 where: short stacking energy: -133.500 Base-Backbone interact. energy: -0.317 local terms energy: -144.027535 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -284.273236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.273236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.273236 (E_RNA) where: Base-Base interactions energy: -162.352 where: short stacking energy: -86.907 Base-Backbone interact. energy: 1.920 local terms energy: -123.842189 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -784.511989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.511989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.511989 (E_RNA) where: Base-Base interactions energy: -545.585 where: short stacking energy: -224.986 Base-Backbone interact. energy: -0.454 local terms energy: -238.472629 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -68.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -763.382745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.382745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.382745 (E_RNA) where: Base-Base interactions energy: -540.018 where: short stacking energy: -217.932 Base-Backbone interact. energy: 0.014 local terms energy: -223.378933 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -762.144100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.144100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.144100 (E_RNA) where: Base-Base interactions energy: -542.328 where: short stacking energy: -228.331 Base-Backbone interact. energy: -0.295 local terms energy: -219.520624 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -66.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -688.995393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.995393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.995393 (E_RNA) where: Base-Base interactions energy: -484.123 where: short stacking energy: -205.600 Base-Backbone interact. energy: 0.027 local terms energy: -204.899724 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -54.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -641.871476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.871476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.871476 (E_RNA) where: Base-Base interactions energy: -452.575 where: short stacking energy: -195.514 Base-Backbone interact. energy: -0.394 local terms energy: -188.902659 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -600.770708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.770708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.770708 (E_RNA) where: Base-Base interactions energy: -413.732 where: short stacking energy: -180.675 Base-Backbone interact. energy: 0.965 local terms energy: -188.003632 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -593.412998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412998 (E_RNA) where: Base-Base interactions energy: -414.403 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.321 local terms energy: -178.688341 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -48.811 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: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -492.532026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.532026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.532026 (E_RNA) where: Base-Base interactions energy: -338.781 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.299 local terms energy: -153.451769 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -18.508 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: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -442.646138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.646138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.646138 (E_RNA) where: Base-Base interactions energy: -286.180 where: short stacking energy: -121.708 Base-Backbone interact. energy: 0.283 local terms energy: -156.749134 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -21.237 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -373.635079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.635079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.635079 (E_RNA) where: Base-Base interactions energy: -245.265 where: short stacking energy: -120.133 Base-Backbone interact. energy: -0.004 local terms energy: -128.366000 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -789.827622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.827622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.827622 (E_RNA) where: Base-Base interactions energy: -569.101 where: short stacking energy: -240.768 Base-Backbone interact. energy: 0.299 local terms energy: -221.025827 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -62.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -757.195614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.195614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.195614 (E_RNA) where: Base-Base interactions energy: -546.388 where: short stacking energy: -229.498 Base-Backbone interact. energy: -0.981 local terms energy: -209.827458 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -67.156 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: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -769.920966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.920966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.920966 (E_RNA) where: Base-Base interactions energy: -549.807 where: short stacking energy: -243.414 Base-Backbone interact. energy: -0.237 local terms energy: -219.877193 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -64.345 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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -641.605647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.605647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.605647 (E_RNA) where: Base-Base interactions energy: -452.963 where: short stacking energy: -173.659 Base-Backbone interact. energy: -1.788 local terms energy: -186.854374 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -47.640 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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -626.161038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.161038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.161038 (E_RNA) where: Base-Base interactions energy: -423.316 where: short stacking energy: -177.758 Base-Backbone interact. energy: -0.273 local terms energy: -202.571529 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -607.573144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.573144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.573144 (E_RNA) where: Base-Base interactions energy: -442.983 where: short stacking energy: -169.870 Base-Backbone interact. energy: 0.565 local terms energy: -165.154899 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -40.113 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: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -523.348878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.348878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.348878 (E_RNA) where: Base-Base interactions energy: -364.718 where: short stacking energy: -156.639 Base-Backbone interact. energy: -0.503 local terms energy: -158.128059 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -556.239743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.239743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.239743 (E_RNA) where: Base-Base interactions energy: -373.727 where: short stacking energy: -173.135 Base-Backbone interact. energy: -1.026 local terms energy: -181.487434 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -384.584393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.584393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.584393 (E_RNA) where: Base-Base interactions energy: -238.933 where: short stacking energy: -116.902 Base-Backbone interact. energy: -0.378 local terms energy: -145.272664 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -430.831655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.831655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.831655 (E_RNA) where: Base-Base interactions energy: -295.918 where: short stacking energy: -129.349 Base-Backbone interact. energy: -0.351 local terms energy: -134.562591 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -20.406 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: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -791.307849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.307849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.307849 (E_RNA) where: Base-Base interactions energy: -566.733 where: short stacking energy: -242.040 Base-Backbone interact. energy: 1.119 local terms energy: -225.693097 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -69.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -772.990962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.990962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.990962 (E_RNA) where: Base-Base interactions energy: -548.102 where: short stacking energy: -240.096 Base-Backbone interact. energy: 0.700 local terms energy: -225.589104 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -67.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -767.364577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.364577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.364577 (E_RNA) where: Base-Base interactions energy: -554.675 where: short stacking energy: -242.137 Base-Backbone interact. energy: -0.433 local terms energy: -212.257022 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -64.743 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: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -655.572123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.572123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.572123 (E_RNA) where: Base-Base interactions energy: -452.228 where: short stacking energy: -182.360 Base-Backbone interact. energy: -1.359 local terms energy: -201.985225 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -627.796147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.796147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.796147 (E_RNA) where: Base-Base interactions energy: -432.648 where: short stacking energy: -183.802 Base-Backbone interact. energy: -1.499 local terms energy: -193.649011 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -620.059712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.059712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.059712 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -191.247 Base-Backbone interact. energy: -0.296 local terms energy: -182.337204 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -43.732 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: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -524.289194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.289194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.289194 (E_RNA) where: Base-Base interactions energy: -361.546 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.523 local terms energy: -162.220466 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -34.499 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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -581.023466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.023466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.023466 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -182.447 Base-Backbone interact. energy: -1.091 local terms energy: -166.455013 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -42.030 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: 389 Temperature: 1.300000 Total energy: -362.508979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.508979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.508979 (E_RNA) where: Base-Base interactions energy: -218.255 where: short stacking energy: -116.018 Base-Backbone interact. energy: -0.849 local terms energy: -143.405029 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -436.420223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.420223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.420223 (E_RNA) where: Base-Base interactions energy: -301.558 where: short stacking energy: -127.993 Base-Backbone interact. energy: -2.350 local terms energy: -132.511550 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -12.023 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: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -783.623867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.623867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.623867 (E_RNA) where: Base-Base interactions energy: -563.511 where: short stacking energy: -243.058 Base-Backbone interact. energy: -0.383 local terms energy: -219.730207 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -64.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -780.113157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.113157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.113157 (E_RNA) where: Base-Base interactions energy: -567.812 where: short stacking energy: -232.428 Base-Backbone interact. energy: -0.116 local terms energy: -212.185848 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -62.264 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: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -764.815951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.815951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.815951 (E_RNA) where: Base-Base interactions energy: -541.466 where: short stacking energy: -229.176 Base-Backbone interact. energy: -1.268 local terms energy: -222.082093 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -65.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -650.662358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.662358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.662358 (E_RNA) where: Base-Base interactions energy: -454.967 where: short stacking energy: -184.605 Base-Backbone interact. energy: -0.756 local terms energy: -194.939362 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -627.443281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.443281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.443281 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -195.788 Base-Backbone interact. energy: 0.371 local terms energy: -195.911396 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -631.466356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.466356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.466356 (E_RNA) where: Base-Base interactions energy: -448.556 where: short stacking energy: -184.677 Base-Backbone interact. energy: 0.446 local terms energy: -183.356337 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -592.211416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.211416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.211416 (E_RNA) where: Base-Base interactions energy: -416.532 where: short stacking energy: -182.583 Base-Backbone interact. energy: -1.275 local terms energy: -174.404383 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -513.646804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.646804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.646804 (E_RNA) where: Base-Base interactions energy: -351.084 where: short stacking energy: -158.031 Base-Backbone interact. energy: -1.249 local terms energy: -161.313738 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -36.181 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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -455.409239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.409239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.409239 (E_RNA) where: Base-Base interactions energy: -307.587 where: short stacking energy: -138.028 Base-Backbone interact. energy: 1.404 local terms energy: -149.225979 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -319.402168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.402168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.402168 (E_RNA) where: Base-Base interactions energy: -194.894 where: short stacking energy: -95.756 Base-Backbone interact. energy: 1.510 local terms energy: -126.017906 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -782.714662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.714662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.714662 (E_RNA) where: Base-Base interactions energy: -564.311 where: short stacking energy: -224.902 Base-Backbone interact. energy: -0.222 local terms energy: -218.181562 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -59.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -775.004503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.004503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.004503 (E_RNA) where: Base-Base interactions energy: -560.366 where: short stacking energy: -225.002 Base-Backbone interact. energy: -0.525 local terms energy: -214.112637 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -65.344 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -754.061737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.061737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.061737 (E_RNA) where: Base-Base interactions energy: -533.290 where: short stacking energy: -213.411 Base-Backbone interact. energy: -1.610 local terms energy: -219.161773 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -654.023478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.023478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.023478 (E_RNA) where: Base-Base interactions energy: -445.821 where: short stacking energy: -200.309 Base-Backbone interact. energy: -0.431 local terms energy: -207.771542 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -54.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -661.816537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.816537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.816537 (E_RNA) where: Base-Base interactions energy: -473.458 where: short stacking energy: -200.394 Base-Backbone interact. energy: 1.372 local terms energy: -189.730866 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -47.651 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: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -641.159757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.159757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.159757 (E_RNA) where: Base-Base interactions energy: -447.796 where: short stacking energy: -194.561 Base-Backbone interact. energy: -0.237 local terms energy: -193.126777 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -47.128 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: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -572.458912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.458912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.458912 (E_RNA) where: Base-Base interactions energy: -384.268 where: short stacking energy: -172.018 Base-Backbone interact. energy: -0.160 local terms energy: -188.031343 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -481.814294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.814294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.814294 (E_RNA) where: Base-Base interactions energy: -336.276 where: short stacking energy: -162.302 Base-Backbone interact. energy: 1.449 local terms energy: -146.987010 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -485.688076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.688076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.688076 (E_RNA) where: Base-Base interactions energy: -336.690 where: short stacking energy: -137.461 Base-Backbone interact. energy: 0.445 local terms energy: -149.442624 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -22.873 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: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -303.858335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.858335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.858335 (E_RNA) where: Base-Base interactions energy: -176.751 where: short stacking energy: -96.688 Base-Backbone interact. energy: -0.486 local terms energy: -126.621358 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -10.284 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -789.419442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.419442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.419442 (E_RNA) where: Base-Base interactions energy: -560.402 where: short stacking energy: -237.774 Base-Backbone interact. energy: -0.421 local terms energy: -228.596463 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -69.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -775.469548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.469548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.469548 (E_RNA) where: Base-Base interactions energy: -553.197 where: short stacking energy: -242.219 Base-Backbone interact. energy: -0.393 local terms energy: -221.879739 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -67.859 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -752.240966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.240966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.240966 (E_RNA) where: Base-Base interactions energy: -530.182 where: short stacking energy: -217.664 Base-Backbone interact. energy: 0.109 local terms energy: -222.167525 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -64.808 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -639.838643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.838643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.838643 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -197.958 Base-Backbone interact. energy: -0.184 local terms energy: -195.168050 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -653.700085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.700085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.700085 (E_RNA) where: Base-Base interactions energy: -463.729 where: short stacking energy: -184.912 Base-Backbone interact. energy: -0.624 local terms energy: -189.346192 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -54.182 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: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -623.849198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.849198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.849198 (E_RNA) where: Base-Base interactions energy: -454.495 where: short stacking energy: -176.905 Base-Backbone interact. energy: 0.391 local terms energy: -169.745452 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -589.125219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.125219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.125219 (E_RNA) where: Base-Base interactions energy: -397.889 where: short stacking energy: -174.714 Base-Backbone interact. energy: -1.236 local terms energy: -190.000660 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -511.566791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.566791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.566791 (E_RNA) where: Base-Base interactions energy: -358.103 where: short stacking energy: -157.257 Base-Backbone interact. energy: 3.137 local terms energy: -156.600547 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -508.749261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.749261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.749261 (E_RNA) where: Base-Base interactions energy: -347.142 where: short stacking energy: -141.491 Base-Backbone interact. energy: -0.286 local terms energy: -161.321326 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.155 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: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -346.254430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.254430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.254430 (E_RNA) where: Base-Base interactions energy: -193.132 where: short stacking energy: -100.764 Base-Backbone interact. energy: -1.294 local terms energy: -151.828714 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -789.154338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.154338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.154338 (E_RNA) where: Base-Base interactions energy: -565.984 where: short stacking energy: -246.245 Base-Backbone interact. energy: 1.357 local terms energy: -224.527480 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -67.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -785.997500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.997500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.997500 (E_RNA) where: Base-Base interactions energy: -568.708 where: short stacking energy: -228.520 Base-Backbone interact. energy: -0.690 local terms energy: -216.599500 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -63.924 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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -755.091002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.091002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.091002 (E_RNA) where: Base-Base interactions energy: -545.165 where: short stacking energy: -219.588 Base-Backbone interact. energy: -0.387 local terms energy: -209.538715 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -58.380 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -658.286094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.286094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.286094 (E_RNA) where: Base-Base interactions energy: -463.244 where: short stacking energy: -191.661 Base-Backbone interact. energy: -1.073 local terms energy: -193.968669 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -639.065580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.065580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.065580 (E_RNA) where: Base-Base interactions energy: -447.660 where: short stacking energy: -205.900 Base-Backbone interact. energy: 1.284 local terms energy: -192.689569 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -639.322252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.322252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.322252 (E_RNA) where: Base-Base interactions energy: -453.965 where: short stacking energy: -194.431 Base-Backbone interact. energy: -1.050 local terms energy: -184.306991 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -53.817 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: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -552.070486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.070486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.070486 (E_RNA) where: Base-Base interactions energy: -380.395 where: short stacking energy: -153.693 Base-Backbone interact. energy: 0.525 local terms energy: -172.200265 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -42.890 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -528.326032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.326032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.326032 (E_RNA) where: Base-Base interactions energy: -374.340 where: short stacking energy: -158.050 Base-Backbone interact. energy: -1.274 local terms energy: -152.711885 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -32.882 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: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -508.671085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.671085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.671085 (E_RNA) where: Base-Base interactions energy: -354.042 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.379 local terms energy: -154.249774 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -293.995355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.995355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.995355 (E_RNA) where: Base-Base interactions energy: -164.983 where: short stacking energy: -102.967 Base-Backbone interact. energy: -0.921 local terms energy: -128.091190 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -26.558 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -791.276358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.276358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.276358 (E_RNA) where: Base-Base interactions energy: -555.303 where: short stacking energy: -234.492 Base-Backbone interact. energy: -0.676 local terms energy: -235.296941 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -67.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -775.708973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.708973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.708973 (E_RNA) where: Base-Base interactions energy: -555.721 where: short stacking energy: -236.956 Base-Backbone interact. energy: -0.442 local terms energy: -219.546225 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -69.419 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: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -758.579410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.579410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.579410 (E_RNA) where: Base-Base interactions energy: -537.594 where: short stacking energy: -226.450 Base-Backbone interact. energy: -0.193 local terms energy: -220.792842 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -65.243 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: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -665.634959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.634959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.634959 (E_RNA) where: Base-Base interactions energy: -470.249 where: short stacking energy: -184.423 Base-Backbone interact. energy: -0.435 local terms energy: -194.950416 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -654.683887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.683887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.683887 (E_RNA) where: Base-Base interactions energy: -474.096 where: short stacking energy: -182.813 Base-Backbone interact. energy: -1.352 local terms energy: -179.235683 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -630.428811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.428811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.428811 (E_RNA) where: Base-Base interactions energy: -436.812 where: short stacking energy: -188.338 Base-Backbone interact. energy: 0.252 local terms energy: -193.868234 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -51.917 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -589.302938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.302938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302938 (E_RNA) where: Base-Base interactions energy: -409.055 where: short stacking energy: -154.831 Base-Backbone interact. energy: 0.459 local terms energy: -180.706448 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -487.908875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.908875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.908875 (E_RNA) where: Base-Base interactions energy: -335.175 where: short stacking energy: -139.671 Base-Backbone interact. energy: 1.828 local terms energy: -154.561814 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -32.206 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: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -460.225242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.225242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.225242 (E_RNA) where: Base-Base interactions energy: -308.985 where: short stacking energy: -137.922 Base-Backbone interact. energy: 0.196 local terms energy: -151.436103 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -15.548 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: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -288.218682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.218682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.218682 (E_RNA) where: Base-Base interactions energy: -172.997 where: short stacking energy: -99.046 Base-Backbone interact. energy: -1.107 local terms energy: -114.114927 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -793.723859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.723859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.723859 (E_RNA) where: Base-Base interactions energy: -563.201 where: short stacking energy: -251.865 Base-Backbone interact. energy: -1.079 local terms energy: -229.443967 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -759.158236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.158236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.158236 (E_RNA) where: Base-Base interactions energy: -544.803 where: short stacking energy: -231.883 Base-Backbone interact. energy: -1.387 local terms energy: -212.968279 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -60.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -759.607650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.607650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.607650 (E_RNA) where: Base-Base interactions energy: -544.554 where: short stacking energy: -229.493 Base-Backbone interact. energy: 1.449 local terms energy: -216.503103 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -64.451 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: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -669.345668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.345668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.345668 (E_RNA) where: Base-Base interactions energy: -476.903 where: short stacking energy: -202.151 Base-Backbone interact. energy: -1.045 local terms energy: -191.397685 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -652.513519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.513519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.513519 (E_RNA) where: Base-Base interactions energy: -474.249 where: short stacking energy: -185.072 Base-Backbone interact. energy: -1.114 local terms energy: -177.150786 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -622.016319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.016319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.016319 (E_RNA) where: Base-Base interactions energy: -442.327 where: short stacking energy: -195.079 Base-Backbone interact. energy: -0.741 local terms energy: -178.948437 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -614.139386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.139386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.139386 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -187.754 Base-Backbone interact. energy: 0.800 local terms energy: -182.654954 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.093 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: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -500.316173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.316173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.316173 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -155.562 Base-Backbone interact. energy: 1.517 local terms energy: -150.369966 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -28.128 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: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -467.610980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.610980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.610980 (E_RNA) where: Base-Base interactions energy: -305.971 where: short stacking energy: -134.470 Base-Backbone interact. energy: 0.359 local terms energy: -161.999364 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -22.824 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: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -257.733353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.733353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.733353 (E_RNA) where: Base-Base interactions energy: -141.421 where: short stacking energy: -88.857 Base-Backbone interact. energy: -0.287 local terms energy: -116.025778 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -770.809646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.809646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.809646 (E_RNA) where: Base-Base interactions energy: -548.904 where: short stacking energy: -233.817 Base-Backbone interact. energy: -1.454 local terms energy: -220.452050 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -65.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -772.905707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.905707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.905707 (E_RNA) where: Base-Base interactions energy: -539.283 where: short stacking energy: -237.016 Base-Backbone interact. energy: -0.644 local terms energy: -232.978819 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -65.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -752.385704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.385704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.385704 (E_RNA) where: Base-Base interactions energy: -542.502 where: short stacking energy: -230.865 Base-Backbone interact. energy: -0.091 local terms energy: -209.792857 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -66.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -655.388136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.388136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.388136 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -195.823 Base-Backbone interact. energy: 0.026 local terms energy: -217.071290 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -53.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -662.024482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.024482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.024482 (E_RNA) where: Base-Base interactions energy: -473.662 where: short stacking energy: -194.590 Base-Backbone interact. energy: -1.272 local terms energy: -187.090345 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -48.945 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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -607.574834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.574834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.574834 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -186.136 Base-Backbone interact. energy: -1.395 local terms energy: -178.813684 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -585.118878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.118878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.118878 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -177.597 Base-Backbone interact. energy: -0.391 local terms energy: -172.054799 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -42.648 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: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -503.694259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.694259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.694259 (E_RNA) where: Base-Base interactions energy: -339.231 where: short stacking energy: -136.026 Base-Backbone interact. energy: -2.195 local terms energy: -162.268669 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -21.910 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -467.513502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.513502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.513502 (E_RNA) where: Base-Base interactions energy: -311.977 where: short stacking energy: -135.354 Base-Backbone interact. energy: 3.293 local terms energy: -158.829728 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -218.908054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.908054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.908054 (E_RNA) where: Base-Base interactions energy: -100.777 where: short stacking energy: -70.516 Base-Backbone interact. energy: 0.135 local terms energy: -118.266031 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: 0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -756.352916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.352916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.352916 (E_RNA) where: Base-Base interactions energy: -545.816 where: short stacking energy: -222.131 Base-Backbone interact. energy: 0.023 local terms energy: -210.559557 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -60.286 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -772.810961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.810961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.810961 (E_RNA) where: Base-Base interactions energy: -546.221 where: short stacking energy: -234.503 Base-Backbone interact. energy: -1.003 local terms energy: -225.586748 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -66.410 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: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -753.991502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.991502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.991502 (E_RNA) where: Base-Base interactions energy: -536.000 where: short stacking energy: -220.106 Base-Backbone interact. energy: -1.935 local terms energy: -216.056583 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -66.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -669.379551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.379551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.379551 (E_RNA) where: Base-Base interactions energy: -465.363 where: short stacking energy: -192.392 Base-Backbone interact. energy: -0.712 local terms energy: -203.304576 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -53.448 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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -665.172932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.172932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.172932 (E_RNA) where: Base-Base interactions energy: -461.360 where: short stacking energy: -218.459 Base-Backbone interact. energy: -0.516 local terms energy: -203.297274 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -61.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -608.095942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.095942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.095942 (E_RNA) where: Base-Base interactions energy: -428.828 where: short stacking energy: -178.628 Base-Backbone interact. energy: -0.643 local terms energy: -178.625164 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -604.151987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.151987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.151987 (E_RNA) where: Base-Base interactions energy: -423.654 where: short stacking energy: -185.193 Base-Backbone interact. energy: 0.133 local terms energy: -180.630654 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -47.951 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: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -502.828323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.828323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.828323 (E_RNA) where: Base-Base interactions energy: -349.557 where: short stacking energy: -145.435 Base-Backbone interact. energy: 0.785 local terms energy: -154.057030 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -460.289549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.289549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.289549 (E_RNA) where: Base-Base interactions energy: -302.388 where: short stacking energy: -140.040 Base-Backbone interact. energy: 4.987 local terms energy: -162.888718 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -222.140109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.140109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.140109 (E_RNA) where: Base-Base interactions energy: -113.514 where: short stacking energy: -90.737 Base-Backbone interact. energy: -0.137 local terms energy: -108.488804 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: 0.569 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: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -792.387197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.387197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.387197 (E_RNA) where: Base-Base interactions energy: -564.923 where: short stacking energy: -247.327 Base-Backbone interact. energy: -0.637 local terms energy: -226.826912 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -69.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -749.376470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.376470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.376470 (E_RNA) where: Base-Base interactions energy: -530.359 where: short stacking energy: -232.648 Base-Backbone interact. energy: -0.959 local terms energy: -218.058907 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -61.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -768.147894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.147894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.147894 (E_RNA) where: Base-Base interactions energy: -550.363 where: short stacking energy: -233.610 Base-Backbone interact. energy: -0.915 local terms energy: -216.869486 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -61.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -671.204425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.204425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.204425 (E_RNA) where: Base-Base interactions energy: -470.818 where: short stacking energy: -190.211 Base-Backbone interact. energy: 0.608 local terms energy: -200.993967 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -48.286 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: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -631.593871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.593871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.593871 (E_RNA) where: Base-Base interactions energy: -446.259 where: short stacking energy: -184.086 Base-Backbone interact. energy: -1.936 local terms energy: -183.399141 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -46.079 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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -671.127230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.127230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.127230 (E_RNA) where: Base-Base interactions energy: -476.942 where: short stacking energy: -201.544 Base-Backbone interact. energy: -0.551 local terms energy: -193.634356 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -56.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -578.778109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.778109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.778109 (E_RNA) where: Base-Base interactions energy: -402.508 where: short stacking energy: -162.113 Base-Backbone interact. energy: 3.323 local terms energy: -179.593740 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -35.915 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: 398 Temperature: 1.250000 Total energy: -493.461898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.461898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.461898 (E_RNA) where: Base-Base interactions energy: -346.929 where: short stacking energy: -124.239 Base-Backbone interact. energy: 2.237 local terms energy: -148.769605 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -457.771845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.771845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.771845 (E_RNA) where: Base-Base interactions energy: -304.737 where: short stacking energy: -128.503 Base-Backbone interact. energy: -1.311 local terms energy: -151.724297 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -238.507221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.507221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.507221 (E_RNA) where: Base-Base interactions energy: -124.465 where: short stacking energy: -81.218 Base-Backbone interact. energy: -0.726 local terms energy: -113.316798 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: 2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -788.215251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.215251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.215251 (E_RNA) where: Base-Base interactions energy: -545.858 where: short stacking energy: -246.675 Base-Backbone interact. energy: -0.044 local terms energy: -242.313433 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -72.018 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: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -753.094888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.094888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.094888 (E_RNA) where: Base-Base interactions energy: -540.724 where: short stacking energy: -229.673 Base-Backbone interact. energy: -0.229 local terms energy: -212.142286 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -768.534675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.534675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.534675 (E_RNA) where: Base-Base interactions energy: -541.553 where: short stacking energy: -222.433 Base-Backbone interact. energy: -0.350 local terms energy: -226.632022 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -67.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -692.607819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.607819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.607819 (E_RNA) where: Base-Base interactions energy: -494.725 where: short stacking energy: -213.925 Base-Backbone interact. energy: 0.343 local terms energy: -198.226326 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -56.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -640.013821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.013821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.013821 (E_RNA) where: Base-Base interactions energy: -464.073 where: short stacking energy: -177.523 Base-Backbone interact. energy: -1.545 local terms energy: -174.395876 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -639.281625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.281625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.281625 (E_RNA) where: Base-Base interactions energy: -445.608 where: short stacking energy: -186.735 Base-Backbone interact. energy: 3.492 local terms energy: -197.165417 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -53.206 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: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -591.488476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.488476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.488476 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -171.224 Base-Backbone interact. energy: 0.614 local terms energy: -182.264205 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -512.223884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.223884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.223884 (E_RNA) where: Base-Base interactions energy: -355.154 where: short stacking energy: -152.013 Base-Backbone interact. energy: -2.206 local terms energy: -154.863571 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -27.581 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: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -458.810660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.810660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.810660 (E_RNA) where: Base-Base interactions energy: -317.485 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.001 local terms energy: -141.324771 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -260.139078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.139078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.139078 (E_RNA) where: Base-Base interactions energy: -134.309 where: short stacking energy: -76.463 Base-Backbone interact. energy: -0.885 local terms energy: -124.944481 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -793.292628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.292628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.292628 (E_RNA) where: Base-Base interactions energy: -561.283 where: short stacking energy: -242.937 Base-Backbone interact. energy: -0.407 local terms energy: -231.602484 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -67.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -749.889323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.889323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.889323 (E_RNA) where: Base-Base interactions energy: -524.253 where: short stacking energy: -222.386 Base-Backbone interact. energy: -0.749 local terms energy: -224.888108 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -59.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -771.046287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.046287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.046287 (E_RNA) where: Base-Base interactions energy: -551.428 where: short stacking energy: -226.233 Base-Backbone interact. energy: -0.632 local terms energy: -218.986296 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -64.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -709.575227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.575227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.575227 (E_RNA) where: Base-Base interactions energy: -499.279 where: short stacking energy: -193.580 Base-Backbone interact. energy: -0.817 local terms energy: -209.478893 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -640.059276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.059276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.059276 (E_RNA) where: Base-Base interactions energy: -448.967 where: short stacking energy: -177.186 Base-Backbone interact. energy: -1.601 local terms energy: -189.491622 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -638.899315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.899315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.899315 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -179.422 Base-Backbone interact. energy: -1.133 local terms energy: -189.019531 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -585.684680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.684680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.684680 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.668 local terms energy: -185.216442 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -501.026148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.026148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.026148 (E_RNA) where: Base-Base interactions energy: -344.983 where: short stacking energy: -144.779 Base-Backbone interact. energy: 0.525 local terms energy: -156.568611 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -459.283091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.283091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.283091 (E_RNA) where: Base-Base interactions energy: -306.095 where: short stacking energy: -135.776 Base-Backbone interact. energy: -0.514 local terms energy: -152.674024 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -29.088 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: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -306.842531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.842531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.842531 (E_RNA) where: Base-Base interactions energy: -169.012 where: short stacking energy: -110.462 Base-Backbone interact. energy: 0.350 local terms energy: -138.180630 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -796.859934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.859934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.859934 (E_RNA) where: Base-Base interactions energy: -567.771 where: short stacking energy: -244.226 Base-Backbone interact. energy: -0.045 local terms energy: -229.043778 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -771.426753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.426753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.426753 (E_RNA) where: Base-Base interactions energy: -543.663 where: short stacking energy: -224.886 Base-Backbone interact. energy: -0.259 local terms energy: -227.504968 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -741.669825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.669825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.669825 (E_RNA) where: Base-Base interactions energy: -515.305 where: short stacking energy: -218.273 Base-Backbone interact. energy: -1.425 local terms energy: -224.939680 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -721.978407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.978407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.978407 (E_RNA) where: Base-Base interactions energy: -530.833 where: short stacking energy: -207.056 Base-Backbone interact. energy: 0.285 local terms energy: -191.430864 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -54.312 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: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -667.909247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.909247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.909247 (E_RNA) where: Base-Base interactions energy: -468.303 where: short stacking energy: -199.097 Base-Backbone interact. energy: -0.384 local terms energy: -199.221455 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -626.217283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.217283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.217283 (E_RNA) where: Base-Base interactions energy: -457.600 where: short stacking energy: -184.714 Base-Backbone interact. energy: -0.862 local terms energy: -167.755262 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -37.243 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -581.661447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.661447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.661447 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -186.707 Base-Backbone interact. energy: 0.855 local terms energy: -168.157988 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -46.773 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -473.164564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.164564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.164564 (E_RNA) where: Base-Base interactions energy: -308.455 where: short stacking energy: -143.556 Base-Backbone interact. energy: -1.025 local terms energy: -163.684882 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -478.122935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.122935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.122935 (E_RNA) where: Base-Base interactions energy: -347.872 where: short stacking energy: -139.402 Base-Backbone interact. energy: 2.641 local terms energy: -132.892353 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -21.800 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: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -295.522145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.522145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.522145 (E_RNA) where: Base-Base interactions energy: -170.970 where: short stacking energy: -68.356 Base-Backbone interact. energy: 0.433 local terms energy: -124.985531 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -789.058543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.058543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.058543 (E_RNA) where: Base-Base interactions energy: -552.355 where: short stacking energy: -240.296 Base-Backbone interact. energy: -0.020 local terms energy: -236.683606 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -775.321885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.321885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.321885 (E_RNA) where: Base-Base interactions energy: -554.365 where: short stacking energy: -228.663 Base-Backbone interact. energy: -0.328 local terms energy: -220.629128 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -64.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -763.272592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.272592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.272592 (E_RNA) where: Base-Base interactions energy: -544.247 where: short stacking energy: -218.229 Base-Backbone interact. energy: -0.319 local terms energy: -218.707157 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -59.662 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: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -724.153972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.153972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.153972 (E_RNA) where: Base-Base interactions energy: -517.189 where: short stacking energy: -223.486 Base-Backbone interact. energy: -0.441 local terms energy: -206.523815 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -62.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -637.842255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.842255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.842255 (E_RNA) where: Base-Base interactions energy: -453.243 where: short stacking energy: -191.598 Base-Backbone interact. energy: -0.401 local terms energy: -184.198817 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -57.338 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -632.298457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.298457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.298457 (E_RNA) where: Base-Base interactions energy: -438.741 where: short stacking energy: -187.669 Base-Backbone interact. energy: -0.646 local terms energy: -192.911875 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -53.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -589.364602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.364602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.364602 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -171.851 Base-Backbone interact. energy: -2.163 local terms energy: -164.216579 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -477.315246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.315246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.315246 (E_RNA) where: Base-Base interactions energy: -325.057 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.587 local terms energy: -151.670794 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -30.120 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: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -512.776048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.776048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.776048 (E_RNA) where: Base-Base interactions energy: -352.333 where: short stacking energy: -151.265 Base-Backbone interact. energy: 0.158 local terms energy: -160.601050 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -37.018 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -310.441184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.441184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.441184 (E_RNA) where: Base-Base interactions energy: -184.233 where: short stacking energy: -84.230 Base-Backbone interact. energy: -0.513 local terms energy: -125.695376 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -785.868376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.868376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.868376 (E_RNA) where: Base-Base interactions energy: -551.106 where: short stacking energy: -236.987 Base-Backbone interact. energy: -0.502 local terms energy: -234.260600 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -69.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -767.005076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.005076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.005076 (E_RNA) where: Base-Base interactions energy: -550.003 where: short stacking energy: -224.801 Base-Backbone interact. energy: -0.496 local terms energy: -216.506277 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -740.988122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.988122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.988122 (E_RNA) where: Base-Base interactions energy: -527.479 where: short stacking energy: -221.264 Base-Backbone interact. energy: -0.527 local terms energy: -212.982056 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -55.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -731.839425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.839425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.839425 (E_RNA) where: Base-Base interactions energy: -517.853 where: short stacking energy: -213.277 Base-Backbone interact. energy: -0.294 local terms energy: -213.692542 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -644.644940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.644940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.644940 (E_RNA) where: Base-Base interactions energy: -456.798 where: short stacking energy: -197.442 Base-Backbone interact. energy: -0.556 local terms energy: -187.290972 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -622.871365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.871365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.871365 (E_RNA) where: Base-Base interactions energy: -457.168 where: short stacking energy: -182.439 Base-Backbone interact. energy: -0.236 local terms energy: -165.467027 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -611.145295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.145295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.145295 (E_RNA) where: Base-Base interactions energy: -431.670 where: short stacking energy: -168.937 Base-Backbone interact. energy: -1.858 local terms energy: -177.616765 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -525.312554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.312554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.312554 (E_RNA) where: Base-Base interactions energy: -374.302 where: short stacking energy: -150.020 Base-Backbone interact. energy: 1.805 local terms energy: -152.815243 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -20.227 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -443.815722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.815722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.815722 (E_RNA) where: Base-Base interactions energy: -291.151 where: short stacking energy: -133.988 Base-Backbone interact. energy: -1.519 local terms energy: -151.145451 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -26.040 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: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -348.144014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.144014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.144014 (E_RNA) where: Base-Base interactions energy: -207.758 where: short stacking energy: -102.815 Base-Backbone interact. energy: 0.528 local terms energy: -140.913641 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -771.239296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.239296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.239296 (E_RNA) where: Base-Base interactions energy: -538.001 where: short stacking energy: -224.441 Base-Backbone interact. energy: -1.370 local terms energy: -231.868209 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -64.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -783.048864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.048864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.048864 (E_RNA) where: Base-Base interactions energy: -551.595 where: short stacking energy: -236.270 Base-Backbone interact. energy: -0.330 local terms energy: -231.123630 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -68.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -736.047557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.047557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.047557 (E_RNA) where: Base-Base interactions energy: -526.250 where: short stacking energy: -211.252 Base-Backbone interact. energy: -0.176 local terms energy: -209.621902 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -62.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -721.623476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.623476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.623476 (E_RNA) where: Base-Base interactions energy: -527.073 where: short stacking energy: -212.581 Base-Backbone interact. energy: 0.656 local terms energy: -195.205761 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -56.541 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: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -628.363784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.363784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.363784 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -173.880 Base-Backbone interact. energy: 0.662 local terms energy: -190.365822 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -41.364 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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -619.720729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.720729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.720729 (E_RNA) where: Base-Base interactions energy: -441.498 where: short stacking energy: -178.807 Base-Backbone interact. energy: -0.516 local terms energy: -177.707089 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -45.162 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: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -608.963149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.963149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.963149 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -184.088 Base-Backbone interact. energy: -0.315 local terms energy: -176.293477 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -521.460727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.460727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.460727 (E_RNA) where: Base-Base interactions energy: -373.779 where: short stacking energy: -143.114 Base-Backbone interact. energy: -0.075 local terms energy: -147.605966 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -441.743244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.743244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.743244 (E_RNA) where: Base-Base interactions energy: -296.899 where: short stacking energy: -145.682 Base-Backbone interact. energy: -0.512 local terms energy: -144.332221 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -319.395098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.395098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.395098 (E_RNA) where: Base-Base interactions energy: -178.117 where: short stacking energy: -99.874 Base-Backbone interact. energy: -0.600 local terms energy: -140.678162 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -776.679096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.679096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.679096 (E_RNA) where: Base-Base interactions energy: -559.040 where: short stacking energy: -228.663 Base-Backbone interact. energy: -1.518 local terms energy: -216.121617 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -63.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -773.129482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.129482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.129482 (E_RNA) where: Base-Base interactions energy: -558.117 where: short stacking energy: -235.398 Base-Backbone interact. energy: -0.157 local terms energy: -214.855477 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -63.113 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: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -729.315971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.315971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.315971 (E_RNA) where: Base-Base interactions energy: -517.422 where: short stacking energy: -208.284 Base-Backbone interact. energy: -0.597 local terms energy: -211.296928 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -57.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -734.449378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.449378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.449378 (E_RNA) where: Base-Base interactions energy: -522.958 where: short stacking energy: -202.248 Base-Backbone interact. energy: 1.546 local terms energy: -213.037414 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -54.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -629.135048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.135048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.135048 (E_RNA) where: Base-Base interactions energy: -443.641 where: short stacking energy: -183.020 Base-Backbone interact. energy: -0.555 local terms energy: -184.939494 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -615.024914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.024914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.024914 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -176.372 Base-Backbone interact. energy: 9.167 local terms energy: -195.241147 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -575.389894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.389894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.389894 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -178.980 Base-Backbone interact. energy: 5.269 local terms energy: -160.074841 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -38.441 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: 405 Temperature: 1.250000 Total energy: -521.994785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.994785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.994785 (E_RNA) where: Base-Base interactions energy: -372.090 where: short stacking energy: -156.352 Base-Backbone interact. energy: -1.045 local terms energy: -148.860378 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -427.422720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.422720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.422720 (E_RNA) where: Base-Base interactions energy: -282.932 where: short stacking energy: -130.494 Base-Backbone interact. energy: -0.662 local terms energy: -143.828152 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -312.178033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.178033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.178033 (E_RNA) where: Base-Base interactions energy: -187.338 where: short stacking energy: -90.937 Base-Backbone interact. energy: -1.210 local terms energy: -123.629883 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -12.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -786.896632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.896632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.896632 (E_RNA) where: Base-Base interactions energy: -569.831 where: short stacking energy: -231.084 Base-Backbone interact. energy: -0.745 local terms energy: -216.320059 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -64.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -776.097273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.097273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.097273 (E_RNA) where: Base-Base interactions energy: -550.053 where: short stacking energy: -236.637 Base-Backbone interact. energy: 0.494 local terms energy: -226.538341 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -65.413 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: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -725.391804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.391804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.391804 (E_RNA) where: Base-Base interactions energy: -507.421 where: short stacking energy: -201.611 Base-Backbone interact. energy: -0.359 local terms energy: -217.612417 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -54.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -737.349170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.349170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.349170 (E_RNA) where: Base-Base interactions energy: -530.236 where: short stacking energy: -229.858 Base-Backbone interact. energy: 1.703 local terms energy: -208.816727 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -64.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -641.558668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.558668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.558668 (E_RNA) where: Base-Base interactions energy: -451.534 where: short stacking energy: -193.371 Base-Backbone interact. energy: -1.637 local terms energy: -188.387145 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -584.060018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.060018 (E_RNA) where: Base-Base interactions energy: -399.275 where: short stacking energy: -171.664 Base-Backbone interact. energy: 1.052 local terms energy: -185.837057 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -599.702923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.702923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.702923 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -192.360 Base-Backbone interact. energy: -0.292 local terms energy: -177.247635 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -496.924351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.924351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.924351 (E_RNA) where: Base-Base interactions energy: -351.103 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.837 local terms energy: -144.984487 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -37.075 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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -455.535220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.535220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.535220 (E_RNA) where: Base-Base interactions energy: -306.823 where: short stacking energy: -136.157 Base-Backbone interact. energy: 0.595 local terms energy: -149.307320 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -18.185 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: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -346.428359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.428359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.428359 (E_RNA) where: Base-Base interactions energy: -236.706 where: short stacking energy: -115.407 Base-Backbone interact. energy: 0.627 local terms energy: -110.349696 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -12.217 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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -789.006394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.006394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.006394 (E_RNA) where: Base-Base interactions energy: -556.133 where: short stacking energy: -243.330 Base-Backbone interact. energy: -0.745 local terms energy: -232.128402 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -776.073104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.073104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.073104 (E_RNA) where: Base-Base interactions energy: -549.067 where: short stacking energy: -236.197 Base-Backbone interact. energy: -0.445 local terms energy: -226.561103 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -64.557 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -724.653528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.653528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.653528 (E_RNA) where: Base-Base interactions energy: -522.142 where: short stacking energy: -222.631 Base-Backbone interact. energy: 0.474 local terms energy: -202.985249 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -57.092 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: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -733.857232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.857232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.857232 (E_RNA) where: Base-Base interactions energy: -523.273 where: short stacking energy: -217.896 Base-Backbone interact. energy: -0.868 local terms energy: -209.716206 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -58.919 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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -649.412169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.412169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.412169 (E_RNA) where: Base-Base interactions energy: -455.946 where: short stacking energy: -194.537 Base-Backbone interact. energy: -0.603 local terms energy: -192.862450 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -48.511 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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -622.610435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.610435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.610435 (E_RNA) where: Base-Base interactions energy: -431.818 where: short stacking energy: -162.951 Base-Backbone interact. energy: 3.546 local terms energy: -194.338685 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -593.698082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.698082 (E_RNA) where: Base-Base interactions energy: -419.194 where: short stacking energy: -176.550 Base-Backbone interact. energy: 0.763 local terms energy: -175.266473 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -518.744613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.744613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.744613 (E_RNA) where: Base-Base interactions energy: -362.085 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.864 local terms energy: -155.795996 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -21.657 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: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -495.347054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.347054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.347054 (E_RNA) where: Base-Base interactions energy: -324.779 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.249 local terms energy: -170.318970 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -344.842446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.842446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.842446 (E_RNA) where: Base-Base interactions energy: -218.986 where: short stacking energy: -101.983 Base-Backbone interact. energy: -0.560 local terms energy: -125.296952 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -21.783 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: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -794.786149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.786149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.786149 (E_RNA) where: Base-Base interactions energy: -567.162 where: short stacking energy: -246.127 Base-Backbone interact. energy: -0.213 local terms energy: -227.411283 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -67.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -781.965966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.965966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.965966 (E_RNA) where: Base-Base interactions energy: -554.150 where: short stacking energy: -232.763 Base-Backbone interact. energy: -1.971 local terms energy: -225.844877 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -68.458 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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -734.953889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.953889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.953889 (E_RNA) where: Base-Base interactions energy: -517.843 where: short stacking energy: -215.521 Base-Backbone interact. energy: -0.155 local terms energy: -216.956574 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -60.107 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -739.931974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.931974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.931974 (E_RNA) where: Base-Base interactions energy: -518.869 where: short stacking energy: -219.546 Base-Backbone interact. energy: -0.632 local terms energy: -220.430722 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -61.968 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: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -577.229847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.229847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.229847 (E_RNA) where: Base-Base interactions energy: -400.996 where: short stacking energy: -182.503 Base-Backbone interact. energy: 0.278 local terms energy: -176.512220 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -40.314 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -634.535215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.535215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.535215 (E_RNA) where: Base-Base interactions energy: -454.243 where: short stacking energy: -187.967 Base-Backbone interact. energy: 0.147 local terms energy: -180.438905 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -608.507318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.507318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.507318 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -187.489 Base-Backbone interact. energy: -0.198 local terms energy: -177.846254 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.135 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: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -494.546438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.546438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.546438 (E_RNA) where: Base-Base interactions energy: -337.331 where: short stacking energy: -149.650 Base-Backbone interact. energy: -1.078 local terms energy: -156.137187 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -34.709 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: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -373.283016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.283016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.283016 (E_RNA) where: Base-Base interactions energy: -251.011 where: short stacking energy: -109.327 Base-Backbone interact. energy: -0.142 local terms energy: -122.130361 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -467.933178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.933178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.933178 (E_RNA) where: Base-Base interactions energy: -307.745 where: short stacking energy: -151.084 Base-Backbone interact. energy: 0.381 local terms energy: -160.569614 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -20.812 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: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -790.205230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.205230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.205230 (E_RNA) where: Base-Base interactions energy: -555.483 where: short stacking energy: -246.022 Base-Backbone interact. energy: -0.070 local terms energy: -234.652679 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -747.396944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.396944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.396944 (E_RNA) where: Base-Base interactions energy: -522.680 where: short stacking energy: -212.974 Base-Backbone interact. energy: -0.393 local terms energy: -224.324113 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -60.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -763.854272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.854272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.854272 (E_RNA) where: Base-Base interactions energy: -542.490 where: short stacking energy: -227.454 Base-Backbone interact. energy: -0.142 local terms energy: -221.222033 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -64.007 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: 409 Temperature: 1.050000 Total energy: -738.555628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.555628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.555628 (E_RNA) where: Base-Base interactions energy: -524.145 where: short stacking energy: -213.059 Base-Backbone interact. energy: -1.138 local terms energy: -213.272261 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -61.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -575.398048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.398048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.398048 (E_RNA) where: Base-Base interactions energy: -398.165 where: short stacking energy: -167.020 Base-Backbone interact. energy: 0.700 local terms energy: -177.933057 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -629.098089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.098089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.098089 (E_RNA) where: Base-Base interactions energy: -450.639 where: short stacking energy: -191.088 Base-Backbone interact. energy: -0.454 local terms energy: -178.004858 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -50.606 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: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -604.012862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.012862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.012862 (E_RNA) where: Base-Base interactions energy: -420.476 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.789 local terms energy: -182.748017 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -496.576749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.576749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.576749 (E_RNA) where: Base-Base interactions energy: -333.779 where: short stacking energy: -146.728 Base-Backbone interact. energy: 0.901 local terms energy: -163.699245 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -390.502447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.502447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.502447 (E_RNA) where: Base-Base interactions energy: -260.634 where: short stacking energy: -109.965 Base-Backbone interact. energy: -0.816 local terms energy: -129.051841 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -11.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -444.284017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.284017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.284017 (E_RNA) where: Base-Base interactions energy: -310.047 where: short stacking energy: -140.211 Base-Backbone interact. energy: -0.013 local terms energy: -134.224012 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -19.840 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: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -761.132678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.132678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.132678 (E_RNA) where: Base-Base interactions energy: -554.941 where: short stacking energy: -221.315 Base-Backbone interact. energy: 1.164 local terms energy: -207.355777 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -765.088034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.088034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.088034 (E_RNA) where: Base-Base interactions energy: -547.813 where: short stacking energy: -237.273 Base-Backbone interact. energy: -0.901 local terms energy: -216.373576 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -66.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -751.971989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.971989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.971989 (E_RNA) where: Base-Base interactions energy: -542.263 where: short stacking energy: -223.426 Base-Backbone interact. energy: -1.104 local terms energy: -208.605135 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -743.815319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.815319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.815319 (E_RNA) where: Base-Base interactions energy: -539.424 where: short stacking energy: -221.365 Base-Backbone interact. energy: -0.342 local terms energy: -204.049153 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -60.912 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: 410 Temperature: 1.100000 Total energy: -610.957626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.957626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.957626 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -177.204 Base-Backbone interact. energy: -1.078 local terms energy: -182.551740 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -577.057040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.057040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.057040 (E_RNA) where: Base-Base interactions energy: -396.393 where: short stacking energy: -184.062 Base-Backbone interact. energy: -2.347 local terms energy: -178.316541 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -619.992775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.992775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.992775 (E_RNA) where: Base-Base interactions energy: -436.056 where: short stacking energy: -188.255 Base-Backbone interact. energy: 0.563 local terms energy: -184.499761 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -502.510844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.510844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.510844 (E_RNA) where: Base-Base interactions energy: -351.614 where: short stacking energy: -152.748 Base-Backbone interact. energy: 0.542 local terms energy: -151.438460 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -457.766241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.766241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.766241 (E_RNA) where: Base-Base interactions energy: -305.010 where: short stacking energy: -143.622 Base-Backbone interact. energy: -1.322 local terms energy: -151.433996 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -365.578667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.578667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.578667 (E_RNA) where: Base-Base interactions energy: -234.789 where: short stacking energy: -109.809 Base-Backbone interact. energy: 5.499 local terms energy: -136.288216 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -10.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -780.858365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.858365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.858365 (E_RNA) where: Base-Base interactions energy: -562.416 where: short stacking energy: -221.811 Base-Backbone interact. energy: 1.510 local terms energy: -219.951614 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -57.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -775.152036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.152036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.152036 (E_RNA) where: Base-Base interactions energy: -546.340 where: short stacking energy: -234.911 Base-Backbone interact. energy: -0.034 local terms energy: -228.778194 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -63.071 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: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -764.854149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.854149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.854149 (E_RNA) where: Base-Base interactions energy: -546.277 where: short stacking energy: -229.574 Base-Backbone interact. energy: 0.885 local terms energy: -219.462181 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -57.947 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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -731.316086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.316086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.316086 (E_RNA) where: Base-Base interactions energy: -527.886 where: short stacking energy: -221.430 Base-Backbone interact. energy: -0.055 local terms energy: -203.375691 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -625.535939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.535939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.535939 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -190.801 Base-Backbone interact. energy: -1.448 local terms energy: -184.689367 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -55.663 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: 411 Temperature: 1.150000 Total energy: -604.932690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.932690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.932690 (E_RNA) where: Base-Base interactions energy: -435.968 where: short stacking energy: -184.384 Base-Backbone interact. energy: -0.673 local terms energy: -168.290895 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -596.398998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.398998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.398998 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.505 local terms energy: -161.052321 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -524.208875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.208875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.208875 (E_RNA) where: Base-Base interactions energy: -367.465 where: short stacking energy: -146.061 Base-Backbone interact. energy: -1.437 local terms energy: -155.306818 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -26.387 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -463.170508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.170508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.170508 (E_RNA) where: Base-Base interactions energy: -321.327 where: short stacking energy: -149.730 Base-Backbone interact. energy: 2.166 local terms energy: -144.009665 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -32.084 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: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -361.219143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.219143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.219143 (E_RNA) where: Base-Base interactions energy: -242.587 where: short stacking energy: -98.903 Base-Backbone interact. energy: -0.717 local terms energy: -117.915500 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -22.714 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: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -789.396497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.396497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.396497 (E_RNA) where: Base-Base interactions energy: -560.621 where: short stacking energy: -232.264 Base-Backbone interact. energy: -0.493 local terms energy: -228.283136 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -751.800110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.800110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.800110 (E_RNA) where: Base-Base interactions energy: -533.895 where: short stacking energy: -220.859 Base-Backbone interact. energy: -0.022 local terms energy: -217.882628 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -62.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -730.992004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.992004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.992004 (E_RNA) where: Base-Base interactions energy: -530.201 where: short stacking energy: -212.296 Base-Backbone interact. energy: -1.226 local terms energy: -199.564621 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -59.272 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -738.179515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.179515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.179515 (E_RNA) where: Base-Base interactions energy: -520.278 where: short stacking energy: -226.598 Base-Backbone interact. energy: -0.624 local terms energy: -217.277058 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -65.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -637.066673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.066673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.066673 (E_RNA) where: Base-Base interactions energy: -457.878 where: short stacking energy: -190.610 Base-Backbone interact. energy: 0.553 local terms energy: -179.741239 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -53.157 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: 412 Temperature: 1.150000 Total energy: -572.135939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.135939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.135939 (E_RNA) where: Base-Base interactions energy: -401.178 where: short stacking energy: -169.439 Base-Backbone interact. energy: 0.296 local terms energy: -171.254223 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -615.697285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.697285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.697285 (E_RNA) where: Base-Base interactions energy: -442.099 where: short stacking energy: -175.164 Base-Backbone interact. energy: -0.541 local terms energy: -173.057340 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -36.605 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: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -527.482687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.482687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.482687 (E_RNA) where: Base-Base interactions energy: -369.568 where: short stacking energy: -153.986 Base-Backbone interact. energy: -1.795 local terms energy: -156.119879 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -25.973 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: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -462.129321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.129321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.129321 (E_RNA) where: Base-Base interactions energy: -304.007 where: short stacking energy: -145.884 Base-Backbone interact. energy: 0.620 local terms energy: -158.741710 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -401.646237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.646237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.646237 (E_RNA) where: Base-Base interactions energy: -251.541 where: short stacking energy: -110.762 Base-Backbone interact. energy: 2.917 local terms energy: -153.022324 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -31.133 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: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -781.355460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.355460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.355460 (E_RNA) where: Base-Base interactions energy: -555.792 where: short stacking energy: -221.339 Base-Backbone interact. energy: -0.465 local terms energy: -225.097739 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -62.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -767.446413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.446413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.446413 (E_RNA) where: Base-Base interactions energy: -551.070 where: short stacking energy: -222.293 Base-Backbone interact. energy: -0.400 local terms energy: -215.976429 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -64.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -729.707044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.707044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.707044 (E_RNA) where: Base-Base interactions energy: -518.471 where: short stacking energy: -221.805 Base-Backbone interact. energy: 1.588 local terms energy: -212.823808 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -59.626 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: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -736.780060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.780060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.780060 (E_RNA) where: Base-Base interactions energy: -531.339 where: short stacking energy: -222.537 Base-Backbone interact. energy: 1.555 local terms energy: -206.996813 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -61.176 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: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -663.973790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.973790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.973790 (E_RNA) where: Base-Base interactions energy: -474.949 where: short stacking energy: -211.582 Base-Backbone interact. energy: -0.733 local terms energy: -188.291760 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -623.523965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.523965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.523965 (E_RNA) where: Base-Base interactions energy: -451.211 where: short stacking energy: -191.305 Base-Backbone interact. energy: -1.597 local terms energy: -170.716591 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -39.879 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: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -567.667365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.667365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.667365 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.245 local terms energy: -174.272401 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -530.730438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.730438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.730438 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.595 local terms energy: -143.077379 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -479.909883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.909883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.909883 (E_RNA) where: Base-Base interactions energy: -332.686 where: short stacking energy: -152.699 Base-Backbone interact. energy: 2.421 local terms energy: -149.645121 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -390.558438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.558438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.558438 (E_RNA) where: Base-Base interactions energy: -278.334 where: short stacking energy: -120.790 Base-Backbone interact. energy: -0.879 local terms energy: -111.345661 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -792.786049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.786049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.786049 (E_RNA) where: Base-Base interactions energy: -562.049 where: short stacking energy: -234.663 Base-Backbone interact. energy: -0.533 local terms energy: -230.203775 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -66.041 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: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -776.568652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.568652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.568652 (E_RNA) where: Base-Base interactions energy: -543.262 where: short stacking energy: -236.004 Base-Backbone interact. energy: -0.811 local terms energy: -232.495135 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -67.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -738.339600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.339600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.339600 (E_RNA) where: Base-Base interactions energy: -530.248 where: short stacking energy: -225.826 Base-Backbone interact. energy: -0.629 local terms energy: -207.462316 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -62.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -700.769138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.769138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.769138 (E_RNA) where: Base-Base interactions energy: -491.378 where: short stacking energy: -198.471 Base-Backbone interact. energy: 0.495 local terms energy: -209.886257 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -657.328091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.328091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.328091 (E_RNA) where: Base-Base interactions energy: -455.266 where: short stacking energy: -184.413 Base-Backbone interact. energy: -0.664 local terms energy: -201.398164 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -632.935663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.935663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.935663 (E_RNA) where: Base-Base interactions energy: -454.675 where: short stacking energy: -166.886 Base-Backbone interact. energy: -1.261 local terms energy: -176.999798 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -551.343197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.343197 (E_RNA) where: Base-Base interactions energy: -374.269 where: short stacking energy: -163.365 Base-Backbone interact. energy: 0.156 local terms energy: -177.230572 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -519.004032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.004032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.004032 (E_RNA) where: Base-Base interactions energy: -360.247 where: short stacking energy: -144.553 Base-Backbone interact. energy: 1.475 local terms energy: -160.232529 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -24.907 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: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -508.196748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.196748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.196748 (E_RNA) where: Base-Base interactions energy: -344.340 where: short stacking energy: -155.922 Base-Backbone interact. energy: 0.796 local terms energy: -164.652534 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -351.617008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.617008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.617008 (E_RNA) where: Base-Base interactions energy: -227.340 where: short stacking energy: -88.321 Base-Backbone interact. energy: 0.114 local terms energy: -124.390230 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -0.029 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: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -789.853897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.853897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.853897 (E_RNA) where: Base-Base interactions energy: -560.180 where: short stacking energy: -229.405 Base-Backbone interact. energy: -0.566 local terms energy: -229.108225 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -60.302 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -767.448893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.448893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.448893 (E_RNA) where: Base-Base interactions energy: -548.723 where: short stacking energy: -226.855 Base-Backbone interact. energy: -0.775 local terms energy: -217.950390 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -68.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -780.712041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.712041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.712041 (E_RNA) where: Base-Base interactions energy: -563.451 where: short stacking energy: -237.333 Base-Backbone interact. energy: 0.445 local terms energy: -217.705926 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -65.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -716.142877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.142877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.142877 (E_RNA) where: Base-Base interactions energy: -519.674 where: short stacking energy: -202.653 Base-Backbone interact. energy: -1.072 local terms energy: -195.397122 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -647.277396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.277396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.277396 (E_RNA) where: Base-Base interactions energy: -454.421 where: short stacking energy: -198.606 Base-Backbone interact. energy: 1.470 local terms energy: -194.326719 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -54.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -628.215968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.215968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.215968 (E_RNA) where: Base-Base interactions energy: -442.415 where: short stacking energy: -177.478 Base-Backbone interact. energy: -1.382 local terms energy: -184.419094 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -560.184283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.184283 (E_RNA) where: Base-Base interactions energy: -394.905 where: short stacking energy: -181.085 Base-Backbone interact. energy: 0.380 local terms energy: -165.659603 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -44.460 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -474.466982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.466982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.466982 (E_RNA) where: Base-Base interactions energy: -300.092 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.881 local terms energy: -173.494055 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -30.364 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: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -505.654997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.654997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.654997 (E_RNA) where: Base-Base interactions energy: -349.005 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.391 local terms energy: -156.258466 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -19.930 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: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -309.993376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.993376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.993376 (E_RNA) where: Base-Base interactions energy: -188.861 where: short stacking energy: -86.411 Base-Backbone interact. energy: -0.604 local terms energy: -120.527672 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -788.524317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.524317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.524317 (E_RNA) where: Base-Base interactions energy: -559.194 where: short stacking energy: -221.817 Base-Backbone interact. energy: 0.159 local terms energy: -229.489247 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -63.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -783.617670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.617670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.617670 (E_RNA) where: Base-Base interactions energy: -559.479 where: short stacking energy: -233.744 Base-Backbone interact. energy: -0.437 local terms energy: -223.702121 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -69.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -770.900070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.900070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.900070 (E_RNA) where: Base-Base interactions energy: -557.591 where: short stacking energy: -234.359 Base-Backbone interact. energy: 1.214 local terms energy: -214.522614 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -63.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -726.239093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.239093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.239093 (E_RNA) where: Base-Base interactions energy: -520.030 where: short stacking energy: -209.206 Base-Backbone interact. energy: 0.594 local terms energy: -206.802438 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -55.701 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: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -648.135440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.135440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.135440 (E_RNA) where: Base-Base interactions energy: -459.018 where: short stacking energy: -173.441 Base-Backbone interact. energy: -1.767 local terms energy: -187.350179 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -637.098012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.098012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.098012 (E_RNA) where: Base-Base interactions energy: -448.382 where: short stacking energy: -186.351 Base-Backbone interact. energy: -0.759 local terms energy: -187.957436 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -536.852192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.852192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.852192 (E_RNA) where: Base-Base interactions energy: -353.168 where: short stacking energy: -166.823 Base-Backbone interact. energy: -1.290 local terms energy: -182.393505 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -33.829 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: 416 Temperature: 1.250000 Total energy: -513.907151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.907151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.907151 (E_RNA) where: Base-Base interactions energy: -347.295 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.670 local terms energy: -165.942282 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -24.820 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: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -499.064718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.064718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.064718 (E_RNA) where: Base-Base interactions energy: -340.235 where: short stacking energy: -137.006 Base-Backbone interact. energy: -0.557 local terms energy: -158.273593 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -374.198838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.198838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.198838 (E_RNA) where: Base-Base interactions energy: -237.345 where: short stacking energy: -117.780 Base-Backbone interact. energy: 0.276 local terms energy: -137.129461 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -21.071 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: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -787.076083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.076083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.076083 (E_RNA) where: Base-Base interactions energy: -558.758 where: short stacking energy: -223.396 Base-Backbone interact. energy: -0.670 local terms energy: -227.647898 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -64.885 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -772.289486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.289486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.289486 (E_RNA) where: Base-Base interactions energy: -542.692 where: short stacking energy: -228.313 Base-Backbone interact. energy: -0.765 local terms energy: -228.832179 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -64.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -764.910826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.910826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.910826 (E_RNA) where: Base-Base interactions energy: -550.543 where: short stacking energy: -226.345 Base-Backbone interact. energy: -0.900 local terms energy: -213.468738 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -60.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -729.450586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.450586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.450586 (E_RNA) where: Base-Base interactions energy: -515.880 where: short stacking energy: -221.514 Base-Backbone interact. energy: -1.361 local terms energy: -212.209572 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -55.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -644.533373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.533373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.533373 (E_RNA) where: Base-Base interactions energy: -456.266 where: short stacking energy: -186.567 Base-Backbone interact. energy: -0.335 local terms energy: -187.932562 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -620.547021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.547021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.547021 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -179.445 Base-Backbone interact. energy: -1.314 local terms energy: -183.428302 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -537.701289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.701289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.701289 (E_RNA) where: Base-Base interactions energy: -362.205 where: short stacking energy: -165.187 Base-Backbone interact. energy: -1.829 local terms energy: -173.667413 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -37.172 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: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -521.749216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.749216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.749216 (E_RNA) where: Base-Base interactions energy: -352.609 where: short stacking energy: -157.224 Base-Backbone interact. energy: -1.481 local terms energy: -167.659302 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -30.657 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: 417 Temperature: 1.300000 Total energy: -503.056433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.056433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.056433 (E_RNA) where: Base-Base interactions energy: -353.580 where: short stacking energy: -144.821 Base-Backbone interact. energy: -0.574 local terms energy: -148.902452 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -379.840090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.840090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.840090 (E_RNA) where: Base-Base interactions energy: -245.342 where: short stacking energy: -118.082 Base-Backbone interact. energy: -1.975 local terms energy: -132.523453 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -777.778521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.778521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.778521 (E_RNA) where: Base-Base interactions energy: -557.070 where: short stacking energy: -243.961 Base-Backbone interact. energy: -0.896 local terms energy: -219.812370 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -66.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -765.479077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.479077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.479077 (E_RNA) where: Base-Base interactions energy: -541.043 where: short stacking energy: -235.715 Base-Backbone interact. energy: -0.185 local terms energy: -224.251425 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -725.040626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.040626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.040626 (E_RNA) where: Base-Base interactions energy: -513.144 where: short stacking energy: -228.380 Base-Backbone interact. energy: -1.044 local terms energy: -210.852626 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -744.276098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.276098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.276098 (E_RNA) where: Base-Base interactions energy: -527.291 where: short stacking energy: -221.725 Base-Backbone interact. energy: 0.143 local terms energy: -217.127635 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -633.768243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.768243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.768243 (E_RNA) where: Base-Base interactions energy: -454.063 where: short stacking energy: -189.815 Base-Backbone interact. energy: -0.391 local terms energy: -179.314285 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -50.365 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: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -633.471782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.471782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.471782 (E_RNA) where: Base-Base interactions energy: -448.858 where: short stacking energy: -180.365 Base-Backbone interact. energy: -0.915 local terms energy: -183.698756 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -569.520033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.520033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.520033 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -186.574 Base-Backbone interact. energy: -1.582 local terms energy: -166.911518 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -557.037683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.037683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.037683 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -168.434 Base-Backbone interact. energy: 1.721 local terms energy: -176.225926 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -511.491386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.491386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.491386 (E_RNA) where: Base-Base interactions energy: -343.903 where: short stacking energy: -138.812 Base-Backbone interact. energy: -1.628 local terms energy: -165.960269 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -354.981463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.981463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.981463 (E_RNA) where: Base-Base interactions energy: -207.870 where: short stacking energy: -95.519 Base-Backbone interact. energy: -1.319 local terms energy: -145.792656 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -792.382290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.382290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.382290 (E_RNA) where: Base-Base interactions energy: -564.038 where: short stacking energy: -233.348 Base-Backbone interact. energy: -1.616 local terms energy: -226.728090 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -70.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -754.347227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.347227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.347227 (E_RNA) where: Base-Base interactions energy: -537.111 where: short stacking energy: -224.300 Base-Backbone interact. energy: -0.617 local terms energy: -216.619359 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -61.808 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -749.340477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.340477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.340477 (E_RNA) where: Base-Base interactions energy: -530.099 where: short stacking energy: -225.884 Base-Backbone interact. energy: -0.137 local terms energy: -219.104078 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -65.353 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -753.488626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.488626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.488626 (E_RNA) where: Base-Base interactions energy: -530.104 where: short stacking energy: -220.924 Base-Backbone interact. energy: -0.141 local terms energy: -223.243236 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -59.858 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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -652.670834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.670834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.670834 (E_RNA) where: Base-Base interactions energy: -452.822 where: short stacking energy: -216.487 Base-Backbone interact. energy: -0.805 local terms energy: -199.043492 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -55.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -568.208780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.208780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.208780 (E_RNA) where: Base-Base interactions energy: -393.769 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.775 local terms energy: -173.664511 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -644.618031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.618031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.618031 (E_RNA) where: Base-Base interactions energy: -461.952 where: short stacking energy: -184.752 Base-Backbone interact. energy: -1.452 local terms energy: -181.214333 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -497.142809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.142809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.142809 (E_RNA) where: Base-Base interactions energy: -352.755 where: short stacking energy: -139.951 Base-Backbone interact. energy: -1.004 local terms energy: -143.384353 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -521.811864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.811864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.811864 (E_RNA) where: Base-Base interactions energy: -361.204 where: short stacking energy: -138.721 Base-Backbone interact. energy: -0.518 local terms energy: -160.089860 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -30.781 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -367.650110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.650110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.650110 (E_RNA) where: Base-Base interactions energy: -230.872 where: short stacking energy: -107.384 Base-Backbone interact. energy: 3.055 local terms energy: -139.833131 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -784.588533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.588533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.588533 (E_RNA) where: Base-Base interactions energy: -546.252 where: short stacking energy: -235.201 Base-Backbone interact. energy: -0.563 local terms energy: -237.773633 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -68.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -755.836970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.836970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.836970 (E_RNA) where: Base-Base interactions energy: -541.409 where: short stacking energy: -219.563 Base-Backbone interact. energy: -0.901 local terms energy: -213.526062 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -763.363772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.363772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.363772 (E_RNA) where: Base-Base interactions energy: -541.285 where: short stacking energy: -225.950 Base-Backbone interact. energy: -0.319 local terms energy: -221.759471 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -65.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -754.326744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.326744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.326744 (E_RNA) where: Base-Base interactions energy: -533.184 where: short stacking energy: -233.132 Base-Backbone interact. energy: -0.678 local terms energy: -220.464459 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -65.373 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -643.509540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.509540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.509540 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -207.537 Base-Backbone interact. energy: -0.451 local terms energy: -201.318050 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -54.897 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: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -573.846230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.846230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.846230 (E_RNA) where: Base-Base interactions energy: -392.515 where: short stacking energy: -182.880 Base-Backbone interact. energy: -0.464 local terms energy: -180.867377 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -611.610736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.610736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.610736 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -179.592 Base-Backbone interact. energy: -1.457 local terms energy: -168.397941 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -479.561906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.561906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.561906 (E_RNA) where: Base-Base interactions energy: -333.866 where: short stacking energy: -162.094 Base-Backbone interact. energy: 0.850 local terms energy: -146.545668 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -32.863 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: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -501.830032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.830032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.830032 (E_RNA) where: Base-Base interactions energy: -340.582 where: short stacking energy: -145.690 Base-Backbone interact. energy: -1.028 local terms energy: -160.220116 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -406.173045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.173045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.173045 (E_RNA) where: Base-Base interactions energy: -243.129 where: short stacking energy: -115.272 Base-Backbone interact. energy: -1.495 local terms energy: -161.549332 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -23.915 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: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -780.970604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.970604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.970604 (E_RNA) where: Base-Base interactions energy: -556.483 where: short stacking energy: -233.625 Base-Backbone interact. energy: -0.699 local terms energy: -223.789523 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -751.381967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.381967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.381967 (E_RNA) where: Base-Base interactions energy: -524.121 where: short stacking energy: -225.689 Base-Backbone interact. energy: -0.393 local terms energy: -226.868252 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -66.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -733.778996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.778996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.778996 (E_RNA) where: Base-Base interactions energy: -501.556 where: short stacking energy: -212.743 Base-Backbone interact. energy: -0.919 local terms energy: -231.304941 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -63.349 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -742.767417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.767417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.767417 (E_RNA) where: Base-Base interactions energy: -533.835 where: short stacking energy: -227.827 Base-Backbone interact. energy: -0.891 local terms energy: -208.041742 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -68.486 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -617.585703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.585703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.585703 (E_RNA) where: Base-Base interactions energy: -424.813 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.580 local terms energy: -192.192844 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -607.045872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.045872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.045872 (E_RNA) where: Base-Base interactions energy: -447.925 where: short stacking energy: -187.657 Base-Backbone interact. energy: -0.930 local terms energy: -158.190801 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -521.412886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.412886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.412886 (E_RNA) where: Base-Base interactions energy: -365.427 where: short stacking energy: -162.465 Base-Backbone interact. energy: -1.328 local terms energy: -154.658516 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -508.041821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.041821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.041821 (E_RNA) where: Base-Base interactions energy: -345.305 where: short stacking energy: -149.168 Base-Backbone interact. energy: 1.186 local terms energy: -163.923351 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -444.462389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.462389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.462389 (E_RNA) where: Base-Base interactions energy: -305.712 where: short stacking energy: -133.075 Base-Backbone interact. energy: -1.418 local terms energy: -137.331912 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -25.163 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -455.377140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.377140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.377140 (E_RNA) where: Base-Base interactions energy: -303.413 where: short stacking energy: -140.315 Base-Backbone interact. energy: -0.461 local terms energy: -151.502599 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -33.760 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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -766.567482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.567482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.567482 (E_RNA) where: Base-Base interactions energy: -543.614 where: short stacking energy: -235.980 Base-Backbone interact. energy: -0.461 local terms energy: -222.492553 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -777.325170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.325170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.325170 (E_RNA) where: Base-Base interactions energy: -543.079 where: short stacking energy: -222.824 Base-Backbone interact. energy: -0.826 local terms energy: -233.420658 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -69.369 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: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -749.239801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.239801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.239801 (E_RNA) where: Base-Base interactions energy: -531.122 where: short stacking energy: -223.121 Base-Backbone interact. energy: -1.551 local terms energy: -216.567542 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -66.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -713.222093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.222093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.222093 (E_RNA) where: Base-Base interactions energy: -515.296 where: short stacking energy: -225.126 Base-Backbone interact. energy: -0.911 local terms energy: -197.015792 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -60.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -652.044009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.044009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.044009 (E_RNA) where: Base-Base interactions energy: -457.683 where: short stacking energy: -213.874 Base-Backbone interact. energy: -0.147 local terms energy: -194.214227 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -60.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -626.278702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.278702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.278702 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -175.753 Base-Backbone interact. energy: -0.880 local terms energy: -184.976592 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -536.447149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.447149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.447149 (E_RNA) where: Base-Base interactions energy: -373.567 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.377 local terms energy: -162.503437 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -37.204 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: 422 Temperature: 1.250000 Total energy: -532.206075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.206075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.206075 (E_RNA) where: Base-Base interactions energy: -373.397 where: short stacking energy: -147.858 Base-Backbone interact. energy: -0.403 local terms energy: -158.406564 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -485.387951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.387951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.387951 (E_RNA) where: Base-Base interactions energy: -339.379 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.776 local terms energy: -145.232870 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -444.397581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.397581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.397581 (E_RNA) where: Base-Base interactions energy: -305.353 where: short stacking energy: -137.213 Base-Backbone interact. energy: -0.889 local terms energy: -138.154989 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -785.827865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.827865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.827865 (E_RNA) where: Base-Base interactions energy: -552.899 where: short stacking energy: -244.114 Base-Backbone interact. energy: -0.013 local terms energy: -232.916651 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -66.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -761.146203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.146203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.146203 (E_RNA) where: Base-Base interactions energy: -544.182 where: short stacking energy: -229.374 Base-Backbone interact. energy: 0.284 local terms energy: -217.248463 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -61.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -770.037913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.037913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.037913 (E_RNA) where: Base-Base interactions energy: -548.727 where: short stacking energy: -230.778 Base-Backbone interact. energy: -0.590 local terms energy: -220.721122 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -69.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -707.648442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.648442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.648442 (E_RNA) where: Base-Base interactions energy: -512.484 where: short stacking energy: -216.801 Base-Backbone interact. energy: -0.412 local terms energy: -194.752329 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -59.433 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: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -638.945964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.945964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.945964 (E_RNA) where: Base-Base interactions energy: -447.283 where: short stacking energy: -196.060 Base-Backbone interact. energy: -1.037 local terms energy: -190.625756 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -645.993362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.993362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.993362 (E_RNA) where: Base-Base interactions energy: -460.249 where: short stacking energy: -196.911 Base-Backbone interact. energy: -1.264 local terms energy: -184.480571 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -537.131269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.131269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.131269 (E_RNA) where: Base-Base interactions energy: -355.570 where: short stacking energy: -160.006 Base-Backbone interact. energy: 0.409 local terms energy: -181.970535 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -520.913560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.913560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913560 (E_RNA) where: Base-Base interactions energy: -352.414 where: short stacking energy: -143.985 Base-Backbone interact. energy: 3.977 local terms energy: -172.476183 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -464.361143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.361143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.361143 (E_RNA) where: Base-Base interactions energy: -310.248 where: short stacking energy: -134.353 Base-Backbone interact. energy: -0.168 local terms energy: -153.944968 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -437.581319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.581319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.581319 (E_RNA) where: Base-Base interactions energy: -287.999 where: short stacking energy: -115.872 Base-Backbone interact. energy: -1.149 local terms energy: -148.433890 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -22.176 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: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -785.721400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.721400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.721400 (E_RNA) where: Base-Base interactions energy: -559.202 where: short stacking energy: -233.070 Base-Backbone interact. energy: -0.533 local terms energy: -225.985818 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -66.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -776.528192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.528192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.528192 (E_RNA) where: Base-Base interactions energy: -542.648 where: short stacking energy: -230.821 Base-Backbone interact. energy: -0.453 local terms energy: -233.427365 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -69.582 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: 424 Temperature: 1.000000 Total energy: -765.348450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.348450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.348450 (E_RNA) where: Base-Base interactions energy: -556.034 where: short stacking energy: -235.987 Base-Backbone interact. energy: -0.660 local terms energy: -208.654784 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -66.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -741.566755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.566755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.566755 (E_RNA) where: Base-Base interactions energy: -522.837 where: short stacking energy: -205.309 Base-Backbone interact. energy: -0.642 local terms energy: -218.087661 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -60.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -646.540453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.540453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.540453 (E_RNA) where: Base-Base interactions energy: -467.494 where: short stacking energy: -182.294 Base-Backbone interact. energy: -1.486 local terms energy: -177.560014 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -45.003 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: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -633.579141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.579141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.579141 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -175.242 Base-Backbone interact. energy: -0.130 local terms energy: -209.750436 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -512.690394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.690394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.690394 (E_RNA) where: Base-Base interactions energy: -357.050 where: short stacking energy: -152.773 Base-Backbone interact. energy: 1.869 local terms energy: -157.508815 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -519.301012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.301012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.301012 (E_RNA) where: Base-Base interactions energy: -361.192 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.570 local terms energy: -157.538793 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -466.186344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.186344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.186344 (E_RNA) where: Base-Base interactions energy: -335.713 where: short stacking energy: -139.463 Base-Backbone interact. energy: 0.251 local terms energy: -130.724031 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -25.513 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: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -385.978748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.978748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.978748 (E_RNA) where: Base-Base interactions energy: -249.231 where: short stacking energy: -103.720 Base-Backbone interact. energy: -1.009 local terms energy: -135.738057 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -776.744183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.744183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.744183 (E_RNA) where: Base-Base interactions energy: -553.593 where: short stacking energy: -219.065 Base-Backbone interact. energy: -0.768 local terms energy: -222.382578 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -58.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -784.999860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.999860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.999860 (E_RNA) where: Base-Base interactions energy: -555.796 where: short stacking energy: -235.255 Base-Backbone interact. energy: -0.302 local terms energy: -228.901891 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -70.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -768.553286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.553286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.553286 (E_RNA) where: Base-Base interactions energy: -555.084 where: short stacking energy: -230.972 Base-Backbone interact. energy: 1.134 local terms energy: -214.603438 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -64.055 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: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -722.191790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.191790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.191790 (E_RNA) where: Base-Base interactions energy: -527.385 where: short stacking energy: -206.997 Base-Backbone interact. energy: -0.111 local terms energy: -194.696122 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -53.148 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -626.742532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.742532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.742532 (E_RNA) where: Base-Base interactions energy: -431.969 where: short stacking energy: -181.612 Base-Backbone interact. energy: 0.491 local terms energy: -195.264188 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -45.315 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: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -631.112947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.112947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.112947 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -194.232 Base-Backbone interact. energy: -0.772 local terms energy: -201.600694 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -50.648 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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -559.555235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.555235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.555235 (E_RNA) where: Base-Base interactions energy: -398.113 where: short stacking energy: -181.541 Base-Backbone interact. energy: 0.151 local terms energy: -161.593159 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -430.715259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.715259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.715259 (E_RNA) where: Base-Base interactions energy: -285.741 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.323 local terms energy: -144.651145 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -23.252 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: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -503.917000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.917000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.917000 (E_RNA) where: Base-Base interactions energy: -353.101 where: short stacking energy: -145.157 Base-Backbone interact. energy: -0.651 local terms energy: -150.164595 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -395.754261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.754261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.754261 (E_RNA) where: Base-Base interactions energy: -259.265 where: short stacking energy: -123.423 Base-Backbone interact. energy: 1.754 local terms energy: -138.243187 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -18.174 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: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -788.400364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.400364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.400364 (E_RNA) where: Base-Base interactions energy: -567.581 where: short stacking energy: -224.542 Base-Backbone interact. energy: -0.774 local terms energy: -220.045347 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -61.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -773.293342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.293342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.293342 (E_RNA) where: Base-Base interactions energy: -561.659 where: short stacking energy: -231.327 Base-Backbone interact. energy: -0.015 local terms energy: -211.619509 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -60.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -755.843440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.843440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.843440 (E_RNA) where: Base-Base interactions energy: -535.762 where: short stacking energy: -239.972 Base-Backbone interact. energy: -0.024 local terms energy: -220.056920 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -719.572438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.572438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.572438 (E_RNA) where: Base-Base interactions energy: -498.270 where: short stacking energy: -205.588 Base-Backbone interact. energy: -1.563 local terms energy: -219.738786 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -56.356 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: 426 Temperature: 1.100000 Total energy: -655.225649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.225649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.225649 (E_RNA) where: Base-Base interactions energy: -482.531 where: short stacking energy: -189.119 Base-Backbone interact. energy: -0.426 local terms energy: -172.269050 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -626.530077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.530077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.530077 (E_RNA) where: Base-Base interactions energy: -448.024 where: short stacking energy: -196.231 Base-Backbone interact. energy: 5.121 local terms energy: -183.627462 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -536.657336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.657336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.657336 (E_RNA) where: Base-Base interactions energy: -378.877 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.959 local terms energy: -156.821222 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -443.096290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.096290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.096290 (E_RNA) where: Base-Base interactions energy: -278.183 where: short stacking energy: -141.150 Base-Backbone interact. energy: -0.774 local terms energy: -164.138451 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -28.762 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: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -510.461078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.461078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.461078 (E_RNA) where: Base-Base interactions energy: -348.783 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.335 local terms energy: -161.342850 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -380.047318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.047318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.047318 (E_RNA) where: Base-Base interactions energy: -256.022 where: short stacking energy: -111.155 Base-Backbone interact. energy: -0.744 local terms energy: -123.280813 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -11.596 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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -789.535336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.535336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.535336 (E_RNA) where: Base-Base interactions energy: -576.767 where: short stacking energy: -232.699 Base-Backbone interact. energy: -0.618 local terms energy: -212.150055 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -62.951 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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -774.231300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.231300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.231300 (E_RNA) where: Base-Base interactions energy: -551.807 where: short stacking energy: -242.838 Base-Backbone interact. energy: -0.055 local terms energy: -222.369402 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -770.802284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.802284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.802284 (E_RNA) where: Base-Base interactions energy: -552.494 where: short stacking energy: -223.080 Base-Backbone interact. energy: -0.368 local terms energy: -217.940408 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -67.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -724.560179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.560179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.560179 (E_RNA) where: Base-Base interactions energy: -511.088 where: short stacking energy: -221.127 Base-Backbone interact. energy: -1.266 local terms energy: -212.206015 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -637.328476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.328476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.328476 (E_RNA) where: Base-Base interactions energy: -453.310 where: short stacking energy: -196.611 Base-Backbone interact. energy: -0.943 local terms energy: -183.075719 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -49.947 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: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -616.245250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.245250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.245250 (E_RNA) where: Base-Base interactions energy: -446.714 where: short stacking energy: -187.935 Base-Backbone interact. energy: -0.428 local terms energy: -169.102873 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -43.706 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -536.004131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.004131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.004131 (E_RNA) where: Base-Base interactions energy: -366.235 where: short stacking energy: -169.964 Base-Backbone interact. energy: 0.193 local terms energy: -169.962284 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -523.526835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.526835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.526835 (E_RNA) where: Base-Base interactions energy: -353.032 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.757 local terms energy: -169.737765 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -460.701381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.701381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.701381 (E_RNA) where: Base-Base interactions energy: -294.820 where: short stacking energy: -135.158 Base-Backbone interact. energy: -2.648 local terms energy: -163.233569 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -492.323502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.323502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.323502 (E_RNA) where: Base-Base interactions energy: -335.252 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.862 local terms energy: -156.209527 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -787.708414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.708414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.708414 (E_RNA) where: Base-Base interactions energy: -567.136 where: short stacking energy: -238.554 Base-Backbone interact. energy: -0.160 local terms energy: -220.412152 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -68.447 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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -776.298848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.298848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.298848 (E_RNA) where: Base-Base interactions energy: -555.689 where: short stacking energy: -227.693 Base-Backbone interact. energy: -0.389 local terms energy: -220.220965 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -66.038 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: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -746.515875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.515875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.515875 (E_RNA) where: Base-Base interactions energy: -533.302 where: short stacking energy: -226.734 Base-Backbone interact. energy: -1.018 local terms energy: -212.195594 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -61.976 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: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -745.728394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.728394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.728394 (E_RNA) where: Base-Base interactions energy: -536.323 where: short stacking energy: -228.795 Base-Backbone interact. energy: -0.136 local terms energy: -209.268785 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -61.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -653.266168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.266168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.266168 (E_RNA) where: Base-Base interactions energy: -467.091 where: short stacking energy: -187.826 Base-Backbone interact. energy: -0.056 local terms energy: -186.119546 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -48.637 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: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -587.780482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.780482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.780482 (E_RNA) where: Base-Base interactions energy: -410.825 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.929 local terms energy: -176.027155 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -35.299 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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -531.940805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.940805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.940805 (E_RNA) where: Base-Base interactions energy: -364.124 where: short stacking energy: -148.284 Base-Backbone interact. energy: -1.258 local terms energy: -166.558745 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -38.461 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: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -537.890057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.890057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.890057 (E_RNA) where: Base-Base interactions energy: -363.221 where: short stacking energy: -177.409 Base-Backbone interact. energy: 0.595 local terms energy: -175.263585 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -40.213 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: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -472.618598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.618598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.618598 (E_RNA) where: Base-Base interactions energy: -299.247 where: short stacking energy: -138.805 Base-Backbone interact. energy: -0.816 local terms energy: -172.556224 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -37.847 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: 428 Temperature: 1.350000 Total energy: -438.202607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.202607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.202607 (E_RNA) where: Base-Base interactions energy: -291.792 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.337 local terms energy: -146.074112 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -777.898953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.898953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.898953 (E_RNA) where: Base-Base interactions energy: -560.972 where: short stacking energy: -242.127 Base-Backbone interact. energy: 2.017 local terms energy: -218.943654 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -64.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -767.955733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.955733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.955733 (E_RNA) where: Base-Base interactions energy: -547.596 where: short stacking energy: -217.716 Base-Backbone interact. energy: -0.244 local terms energy: -220.115952 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -62.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -731.529090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.529090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.529090 (E_RNA) where: Base-Base interactions energy: -513.309 where: short stacking energy: -204.337 Base-Backbone interact. energy: -1.261 local terms energy: -216.958558 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -62.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -730.299695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.299695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.299695 (E_RNA) where: Base-Base interactions energy: -520.707 where: short stacking energy: -210.510 Base-Backbone interact. energy: 0.597 local terms energy: -210.189783 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -631.391184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.391184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.391184 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -196.341 Base-Backbone interact. energy: -2.016 local terms energy: -192.616876 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -48.570 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: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -602.078318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.078318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.078318 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -178.775 Base-Backbone interact. energy: 1.658 local terms energy: -190.093576 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -51.977 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: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -563.608973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.608973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.608973 (E_RNA) where: Base-Base interactions energy: -381.980 where: short stacking energy: -163.279 Base-Backbone interact. energy: 1.948 local terms energy: -183.577222 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -529.287749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.287749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.287749 (E_RNA) where: Base-Base interactions energy: -367.406 where: short stacking energy: -154.749 Base-Backbone interact. energy: 0.159 local terms energy: -162.040671 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -442.912192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.912192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.912192 (E_RNA) where: Base-Base interactions energy: -286.728 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.025 local terms energy: -156.159598 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -437.094626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.094626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.094626 (E_RNA) where: Base-Base interactions energy: -279.002 where: short stacking energy: -124.332 Base-Backbone interact. energy: -0.197 local terms energy: -157.896071 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -773.498633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.498633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.498633 (E_RNA) where: Base-Base interactions energy: -551.667 where: short stacking energy: -220.626 Base-Backbone interact. energy: -0.766 local terms energy: -221.065363 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -777.572433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.572433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.572433 (E_RNA) where: Base-Base interactions energy: -537.690 where: short stacking energy: -224.192 Base-Backbone interact. energy: 0.309 local terms energy: -240.190708 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -70.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -746.014468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.014468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.014468 (E_RNA) where: Base-Base interactions energy: -527.619 where: short stacking energy: -222.051 Base-Backbone interact. energy: -0.104 local terms energy: -218.291989 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -720.898545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.898545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.898545 (E_RNA) where: Base-Base interactions energy: -517.160 where: short stacking energy: -209.472 Base-Backbone interact. energy: -0.686 local terms energy: -203.052816 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -58.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -646.260080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.260080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.260080 (E_RNA) where: Base-Base interactions energy: -460.534 where: short stacking energy: -187.542 Base-Backbone interact. energy: -0.234 local terms energy: -185.492404 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -48.032 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -603.016865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.016865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.016865 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -174.545 Base-Backbone interact. energy: -1.930 local terms energy: -182.203430 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -556.785401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.785401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.785401 (E_RNA) where: Base-Base interactions energy: -385.841 where: short stacking energy: -166.500 Base-Backbone interact. energy: 0.627 local terms energy: -171.570953 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -34.517 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: 430 Temperature: 1.250000 Total energy: -519.983251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.983251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.983251 (E_RNA) where: Base-Base interactions energy: -356.189 where: short stacking energy: -159.724 Base-Backbone interact. energy: 0.120 local terms energy: -163.913740 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -441.881135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.881135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.881135 (E_RNA) where: Base-Base interactions energy: -298.351 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.648 local terms energy: -142.881966 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -433.526740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.526740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.526740 (E_RNA) where: Base-Base interactions energy: -301.238 where: short stacking energy: -136.101 Base-Backbone interact. energy: -2.922 local terms energy: -129.366410 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -783.989261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.989261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.989261 (E_RNA) where: Base-Base interactions energy: -546.415 where: short stacking energy: -230.005 Base-Backbone interact. energy: -1.317 local terms energy: -236.257831 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -70.186 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -760.478076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.478076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.478076 (E_RNA) where: Base-Base interactions energy: -534.615 where: short stacking energy: -218.624 Base-Backbone interact. energy: -0.142 local terms energy: -225.720852 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -67.004 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: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -764.104967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.104967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.104967 (E_RNA) where: Base-Base interactions energy: -546.483 where: short stacking energy: -214.433 Base-Backbone interact. energy: -0.397 local terms energy: -217.225497 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -59.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -737.138249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.138249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.138249 (E_RNA) where: Base-Base interactions energy: -519.314 where: short stacking energy: -213.953 Base-Backbone interact. energy: 0.388 local terms energy: -218.211779 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -57.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -643.184715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.184715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.184715 (E_RNA) where: Base-Base interactions energy: -468.327 where: short stacking energy: -187.205 Base-Backbone interact. energy: 1.895 local terms energy: -176.752808 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -590.182650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.182650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.182650 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -176.440 Base-Backbone interact. energy: -0.224 local terms energy: -180.929832 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -577.538882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.538882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.538882 (E_RNA) where: Base-Base interactions energy: -412.693 where: short stacking energy: -181.825 Base-Backbone interact. energy: -0.650 local terms energy: -164.195917 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -536.021091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.021091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.021091 (E_RNA) where: Base-Base interactions energy: -376.351 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.148 local terms energy: -159.521848 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -461.860630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.860630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.860630 (E_RNA) where: Base-Base interactions energy: -308.120 where: short stacking energy: -126.275 Base-Backbone interact. energy: -0.572 local terms energy: -153.168330 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -430.146616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.146616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.146616 (E_RNA) where: Base-Base interactions energy: -279.620 where: short stacking energy: -130.189 Base-Backbone interact. energy: -0.405 local terms energy: -150.121245 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -23.134 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: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -776.325485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.325485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.325485 (E_RNA) where: Base-Base interactions energy: -546.969 where: short stacking energy: -225.120 Base-Backbone interact. energy: 0.650 local terms energy: -230.006815 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -61.547 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: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -769.741086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.741086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.741086 (E_RNA) where: Base-Base interactions energy: -552.302 where: short stacking energy: -227.219 Base-Backbone interact. energy: -0.830 local terms energy: -216.609497 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -66.966 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -746.587513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.587513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.587513 (E_RNA) where: Base-Base interactions energy: -537.085 where: short stacking energy: -219.066 Base-Backbone interact. energy: -0.025 local terms energy: -209.477521 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -56.506 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: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -722.253002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.253002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.253002 (E_RNA) where: Base-Base interactions energy: -516.103 where: short stacking energy: -204.011 Base-Backbone interact. energy: -0.450 local terms energy: -205.700677 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -605.364879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.364879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.364879 (E_RNA) where: Base-Base interactions energy: -410.319 where: short stacking energy: -172.410 Base-Backbone interact. energy: -1.087 local terms energy: -193.958778 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -43.029 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: 432 Temperature: 1.150000 Total energy: -621.033974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.033974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.033974 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.602 local terms energy: -194.542500 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -43.860 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: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -590.886335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.886335 (E_RNA) where: Base-Base interactions energy: -417.069 where: short stacking energy: -175.436 Base-Backbone interact. energy: -1.019 local terms energy: -172.799133 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -45.167 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: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -508.317318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.317318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.317318 (E_RNA) where: Base-Base interactions energy: -347.396 where: short stacking energy: -150.313 Base-Backbone interact. energy: 0.972 local terms energy: -161.894041 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -471.913204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.913204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.913204 (E_RNA) where: Base-Base interactions energy: -319.317 where: short stacking energy: -144.579 Base-Backbone interact. energy: -0.879 local terms energy: -151.716495 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -27.736 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: 432 Temperature: 1.350000 Total energy: -448.697240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.697240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.697240 (E_RNA) where: Base-Base interactions energy: -319.859 where: short stacking energy: -150.265 Base-Backbone interact. energy: 2.747 local terms energy: -131.584881 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -17.926 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: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -792.551008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.551008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.551008 (E_RNA) where: Base-Base interactions energy: -558.528 where: short stacking energy: -239.300 Base-Backbone interact. energy: -0.872 local terms energy: -233.150907 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -773.717707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.717707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.717707 (E_RNA) where: Base-Base interactions energy: -549.180 where: short stacking energy: -232.800 Base-Backbone interact. energy: -0.473 local terms energy: -224.065672 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -67.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -751.064533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.064533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.064533 (E_RNA) where: Base-Base interactions energy: -552.786 where: short stacking energy: -215.975 Base-Backbone interact. energy: -0.620 local terms energy: -197.657844 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -62.178 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: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -712.479800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.479800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.479800 (E_RNA) where: Base-Base interactions energy: -505.020 where: short stacking energy: -216.666 Base-Backbone interact. energy: 0.576 local terms energy: -208.035875 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -57.701 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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -631.897473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.897473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.897473 (E_RNA) where: Base-Base interactions energy: -445.422 where: short stacking energy: -190.816 Base-Backbone interact. energy: -0.447 local terms energy: -186.028563 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -629.514000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.514000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.514000 (E_RNA) where: Base-Base interactions energy: -452.854 where: short stacking energy: -185.734 Base-Backbone interact. energy: -0.433 local terms energy: -176.226925 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -601.700523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.700523 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -174.075 Base-Backbone interact. energy: -2.303 local terms energy: -158.395902 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -42.442 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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -484.108895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.108895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.108895 (E_RNA) where: Base-Base interactions energy: -329.116 where: short stacking energy: -133.536 Base-Backbone interact. energy: -0.270 local terms energy: -154.723470 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -456.750132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.750132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.750132 (E_RNA) where: Base-Base interactions energy: -310.303 where: short stacking energy: -141.656 Base-Backbone interact. energy: 7.128 local terms energy: -153.575288 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -33.894 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -462.042480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.042480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.042480 (E_RNA) where: Base-Base interactions energy: -310.870 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.450 local terms energy: -150.723278 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -779.689308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.689308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.689308 (E_RNA) where: Base-Base interactions energy: -557.980 where: short stacking energy: -238.743 Base-Backbone interact. energy: 1.675 local terms energy: -223.384145 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -63.904 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: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -772.595877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.595877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.595877 (E_RNA) where: Base-Base interactions energy: -548.799 where: short stacking energy: -236.446 Base-Backbone interact. energy: -0.369 local terms energy: -223.427684 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -67.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -750.336851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.336851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.336851 (E_RNA) where: Base-Base interactions energy: -541.756 where: short stacking energy: -216.895 Base-Backbone interact. energy: -0.584 local terms energy: -207.996692 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -57.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -722.665722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.665722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.665722 (E_RNA) where: Base-Base interactions energy: -516.457 where: short stacking energy: -221.413 Base-Backbone interact. energy: 0.761 local terms energy: -206.970118 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -54.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -651.950607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.950607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.950607 (E_RNA) where: Base-Base interactions energy: -474.546 where: short stacking energy: -206.302 Base-Backbone interact. energy: -0.993 local terms energy: -176.411079 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -611.615467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.615467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.615467 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -186.502 Base-Backbone interact. energy: 4.592 local terms energy: -184.902211 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -595.511465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.511465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.511465 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.297 local terms energy: -160.186118 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -514.955475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.955475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.955475 (E_RNA) where: Base-Base interactions energy: -368.641 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.839 local terms energy: -145.476267 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -446.316404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.316404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.316404 (E_RNA) where: Base-Base interactions energy: -311.442 where: short stacking energy: -128.752 Base-Backbone interact. energy: -0.151 local terms energy: -134.723506 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -462.846738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.846738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.846738 (E_RNA) where: Base-Base interactions energy: -305.971 where: short stacking energy: -137.744 Base-Backbone interact. energy: -0.753 local terms energy: -156.122587 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -780.516915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.516915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.516915 (E_RNA) where: Base-Base interactions energy: -545.922 where: short stacking energy: -221.896 Base-Backbone interact. energy: -0.541 local terms energy: -234.053535 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -65.142 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: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -761.803164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.803164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.803164 (E_RNA) where: Base-Base interactions energy: -547.095 where: short stacking energy: -229.848 Base-Backbone interact. energy: 1.240 local terms energy: -215.947999 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -55.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -781.460570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.460570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.460570 (E_RNA) where: Base-Base interactions energy: -545.267 where: short stacking energy: -231.377 Base-Backbone interact. energy: -0.778 local terms energy: -235.415931 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -729.710213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.710213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.710213 (E_RNA) where: Base-Base interactions energy: -516.552 where: short stacking energy: -222.535 Base-Backbone interact. energy: -0.568 local terms energy: -212.589960 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -61.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -623.048595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.048595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.048595 (E_RNA) where: Base-Base interactions energy: -423.389 where: short stacking energy: -196.141 Base-Backbone interact. energy: -0.163 local terms energy: -199.496576 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -57.686 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: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -630.588405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.588405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.588405 (E_RNA) where: Base-Base interactions energy: -449.562 where: short stacking energy: -186.852 Base-Backbone interact. energy: 0.732 local terms energy: -181.758381 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -43.015 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: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -581.801312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.801312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.801312 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.475 local terms energy: -184.331437 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -40.557 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: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -475.286316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.286316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.286316 (E_RNA) where: Base-Base interactions energy: -331.382 where: short stacking energy: -142.260 Base-Backbone interact. energy: 0.268 local terms energy: -144.172010 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -26.069 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: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -435.592318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.592318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.592318 (E_RNA) where: Base-Base interactions energy: -282.503 where: short stacking energy: -116.070 Base-Backbone interact. energy: 2.567 local terms energy: -155.656799 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -26.879 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: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -440.497392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.497392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.497392 (E_RNA) where: Base-Base interactions energy: -303.147 where: short stacking energy: -137.746 Base-Backbone interact. energy: -0.683 local terms energy: -136.668297 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -776.683140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.683140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.683140 (E_RNA) where: Base-Base interactions energy: -554.805 where: short stacking energy: -238.532 Base-Backbone interact. energy: -0.588 local terms energy: -221.290810 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -64.301 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: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -757.542245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.542245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.542245 (E_RNA) where: Base-Base interactions energy: -537.895 where: short stacking energy: -228.534 Base-Backbone interact. energy: -0.472 local terms energy: -219.175417 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -62.942 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: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -757.984458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.984458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.984458 (E_RNA) where: Base-Base interactions energy: -531.868 where: short stacking energy: -208.182 Base-Backbone interact. energy: -0.684 local terms energy: -225.432770 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -61.699 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: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -739.632323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.632323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.632323 (E_RNA) where: Base-Base interactions energy: -535.516 where: short stacking energy: -217.729 Base-Backbone interact. energy: -0.186 local terms energy: -203.929507 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -64.584 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -641.379005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.379005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.379005 (E_RNA) where: Base-Base interactions energy: -471.615 where: short stacking energy: -179.736 Base-Backbone interact. energy: 0.292 local terms energy: -170.055923 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -41.012 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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -627.500883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.500883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.500883 (E_RNA) where: Base-Base interactions energy: -439.396 where: short stacking energy: -191.437 Base-Backbone interact. energy: -0.630 local terms energy: -187.474994 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -560.168082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.168082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.168082 (E_RNA) where: Base-Base interactions energy: -386.954 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.572 local terms energy: -172.642012 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -489.628860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.628860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.628860 (E_RNA) where: Base-Base interactions energy: -321.013 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.362 local terms energy: -168.253895 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -25.226 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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -488.390803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.390803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.390803 (E_RNA) where: Base-Base interactions energy: -308.737 where: short stacking energy: -138.493 Base-Backbone interact. energy: -1.185 local terms energy: -178.468839 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -430.723622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.723622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.723622 (E_RNA) where: Base-Base interactions energy: -285.335 where: short stacking energy: -136.978 Base-Backbone interact. energy: 0.370 local terms energy: -145.758492 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -785.241186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.241186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.241186 (E_RNA) where: Base-Base interactions energy: -553.612 where: short stacking energy: -233.196 Base-Backbone interact. energy: -0.863 local terms energy: -230.766985 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -774.809931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.809931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.809931 (E_RNA) where: Base-Base interactions energy: -549.979 where: short stacking energy: -237.766 Base-Backbone interact. energy: -0.637 local terms energy: -224.193382 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -66.976 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: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -733.246949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.246949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.246949 (E_RNA) where: Base-Base interactions energy: -529.706 where: short stacking energy: -222.969 Base-Backbone interact. energy: -0.015 local terms energy: -203.526023 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -735.328282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.328282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.328282 (E_RNA) where: Base-Base interactions energy: -528.427 where: short stacking energy: -218.104 Base-Backbone interact. energy: 2.732 local terms energy: -209.633287 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -67.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -668.045219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.045219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.045219 (E_RNA) where: Base-Base interactions energy: -477.333 where: short stacking energy: -197.311 Base-Backbone interact. energy: -1.751 local terms energy: -188.960945 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -47.414 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: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -618.321987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.321987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.321987 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -187.214 Base-Backbone interact. energy: 0.438 local terms energy: -190.571259 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -55.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -565.393310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.393310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.393310 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -175.598 Base-Backbone interact. energy: -0.703 local terms energy: -183.004415 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -49.341 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: 437 Temperature: 1.250000 Total energy: -495.067939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.067939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.067939 (E_RNA) where: Base-Base interactions energy: -334.250 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.184 local terms energy: -160.633325 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -32.920 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: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -432.551717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.551717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.551717 (E_RNA) where: Base-Base interactions energy: -287.048 where: short stacking energy: -123.937 Base-Backbone interact. energy: -0.631 local terms energy: -144.873401 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -27.139 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: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -466.283011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.283011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.283011 (E_RNA) where: Base-Base interactions energy: -306.915 where: short stacking energy: -137.054 Base-Backbone interact. energy: -1.075 local terms energy: -158.293111 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -797.703735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.703735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.703735 (E_RNA) where: Base-Base interactions energy: -571.659 where: short stacking energy: -244.191 Base-Backbone interact. energy: -0.024 local terms energy: -226.020568 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -64.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -763.136881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.136881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.136881 (E_RNA) where: Base-Base interactions energy: -544.357 where: short stacking energy: -228.115 Base-Backbone interact. energy: -1.205 local terms energy: -217.575081 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -64.819 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -746.363420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.363420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.363420 (E_RNA) where: Base-Base interactions energy: -539.365 where: short stacking energy: -225.914 Base-Backbone interact. energy: -0.728 local terms energy: -206.270420 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -63.075 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: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -724.690772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.690772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.690772 (E_RNA) where: Base-Base interactions energy: -526.834 where: short stacking energy: -217.676 Base-Backbone interact. energy: 0.944 local terms energy: -198.801194 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -62.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -668.887193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.887193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.887193 (E_RNA) where: Base-Base interactions energy: -484.109 where: short stacking energy: -193.459 Base-Backbone interact. energy: -2.948 local terms energy: -181.830370 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -618.213171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.213171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.213171 (E_RNA) where: Base-Base interactions energy: -423.347 where: short stacking energy: -157.047 Base-Backbone interact. energy: -1.329 local terms energy: -193.536873 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -534.511516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.511516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.511516 (E_RNA) where: Base-Base interactions energy: -359.138 where: short stacking energy: -170.047 Base-Backbone interact. energy: -1.025 local terms energy: -174.348399 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -502.159258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.159258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.159258 (E_RNA) where: Base-Base interactions energy: -347.800 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.391 local terms energy: -153.968311 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -481.246337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.246337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.246337 (E_RNA) where: Base-Base interactions energy: -312.843 where: short stacking energy: -149.290 Base-Backbone interact. energy: -1.227 local terms energy: -167.176302 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -34.511 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: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -411.540628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.540628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.540628 (E_RNA) where: Base-Base interactions energy: -278.209 where: short stacking energy: -124.539 Base-Backbone interact. energy: 0.770 local terms energy: -134.101620 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -21.083 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: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -789.368580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.368580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.368580 (E_RNA) where: Base-Base interactions energy: -566.454 where: short stacking energy: -239.210 Base-Backbone interact. energy: -0.161 local terms energy: -222.752910 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -63.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -766.613126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.613126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.613126 (E_RNA) where: Base-Base interactions energy: -546.664 where: short stacking energy: -215.744 Base-Backbone interact. energy: -0.958 local terms energy: -218.990752 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -744.067091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.067091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.067091 (E_RNA) where: Base-Base interactions energy: -533.606 where: short stacking energy: -217.374 Base-Backbone interact. energy: -0.306 local terms energy: -210.155370 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -61.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -718.604586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.604586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.604586 (E_RNA) where: Base-Base interactions energy: -511.423 where: short stacking energy: -205.670 Base-Backbone interact. energy: -1.161 local terms energy: -206.020542 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -57.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -657.488758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.488758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.488758 (E_RNA) where: Base-Base interactions energy: -456.041 where: short stacking energy: -184.793 Base-Backbone interact. energy: -1.041 local terms energy: -200.407371 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -46.892 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: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -621.402651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.402651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.402651 (E_RNA) where: Base-Base interactions energy: -440.586 where: short stacking energy: -178.206 Base-Backbone interact. energy: -0.360 local terms energy: -180.456638 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -551.947655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.947655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947655 (E_RNA) where: Base-Base interactions energy: -376.738 where: short stacking energy: -168.125 Base-Backbone interact. energy: -1.256 local terms energy: -173.953850 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -495.929778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.929778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.929778 (E_RNA) where: Base-Base interactions energy: -321.818 where: short stacking energy: -152.996 Base-Backbone interact. energy: -1.816 local terms energy: -172.295794 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -35.778 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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -468.984594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.984594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.984594 (E_RNA) where: Base-Base interactions energy: -320.341 where: short stacking energy: -126.389 Base-Backbone interact. energy: 3.237 local terms energy: -151.880616 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -18.425 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -414.977917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.977917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.977917 (E_RNA) where: Base-Base interactions energy: -280.895 where: short stacking energy: -126.711 Base-Backbone interact. energy: -0.684 local terms energy: -133.399620 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -20.887 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: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -782.294968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.294968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.294968 (E_RNA) where: Base-Base interactions energy: -560.618 where: short stacking energy: -226.525 Base-Backbone interact. energy: 1.353 local terms energy: -223.030002 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -62.785 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: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -767.880153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.880153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.880153 (E_RNA) where: Base-Base interactions energy: -546.902 where: short stacking energy: -238.240 Base-Backbone interact. energy: -0.452 local terms energy: -220.526047 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -67.747 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: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -759.564782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.564782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.564782 (E_RNA) where: Base-Base interactions energy: -551.398 where: short stacking energy: -216.420 Base-Backbone interact. energy: -0.293 local terms energy: -207.872875 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -60.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -722.399524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.399524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.399524 (E_RNA) where: Base-Base interactions energy: -527.682 where: short stacking energy: -210.892 Base-Backbone interact. energy: -0.374 local terms energy: -194.343445 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -671.090765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.090765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.090765 (E_RNA) where: Base-Base interactions energy: -472.844 where: short stacking energy: -188.456 Base-Backbone interact. energy: -0.718 local terms energy: -197.529502 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -44.764 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: 440 Temperature: 1.150000 Total energy: -643.737962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.737962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.737962 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -190.482 Base-Backbone interact. energy: -1.561 local terms energy: -203.982512 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -55.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -520.866883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.866883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.866883 (E_RNA) where: Base-Base interactions energy: -355.160 where: short stacking energy: -149.825 Base-Backbone interact. energy: 1.848 local terms energy: -167.554855 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -506.583521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.583521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.583521 (E_RNA) where: Base-Base interactions energy: -338.585 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.208 local terms energy: -167.791175 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -485.688825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.688825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.688825 (E_RNA) where: Base-Base interactions energy: -334.894 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.468 local terms energy: -150.326816 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -415.756246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.756246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.756246 (E_RNA) where: Base-Base interactions energy: -276.837 where: short stacking energy: -125.292 Base-Backbone interact. energy: -0.657 local terms energy: -138.262250 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -778.403677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.403677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.403677 (E_RNA) where: Base-Base interactions energy: -560.807 where: short stacking energy: -224.536 Base-Backbone interact. energy: -0.370 local terms energy: -217.226690 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -763.164004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.164004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.164004 (E_RNA) where: Base-Base interactions energy: -536.559 where: short stacking energy: -210.268 Base-Backbone interact. energy: -0.712 local terms energy: -225.893198 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -62.032 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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -758.820806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.820806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.820806 (E_RNA) where: Base-Base interactions energy: -548.256 where: short stacking energy: -239.415 Base-Backbone interact. energy: -0.653 local terms energy: -209.911400 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -66.417 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: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -734.530225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.530225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.530225 (E_RNA) where: Base-Base interactions energy: -520.466 where: short stacking energy: -217.073 Base-Backbone interact. energy: -1.260 local terms energy: -212.804732 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -671.524658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.524658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.524658 (E_RNA) where: Base-Base interactions energy: -479.871 where: short stacking energy: -199.346 Base-Backbone interact. energy: 0.366 local terms energy: -192.020060 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -59.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -627.985952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.985952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.985952 (E_RNA) where: Base-Base interactions energy: -432.204 where: short stacking energy: -191.154 Base-Backbone interact. energy: -0.617 local terms energy: -195.164237 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -53.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -540.596774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.596774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.596774 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.339 local terms energy: -153.854653 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -472.154548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.154548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.154548 (E_RNA) where: Base-Base interactions energy: -317.624 where: short stacking energy: -141.273 Base-Backbone interact. energy: 0.279 local terms energy: -154.809522 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -25.164 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: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -477.157457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.157457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.157457 (E_RNA) where: Base-Base interactions energy: -329.376 where: short stacking energy: -152.012 Base-Backbone interact. energy: -1.201 local terms energy: -146.581164 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -392.622455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.622455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.622455 (E_RNA) where: Base-Base interactions energy: -247.230 where: short stacking energy: -96.748 Base-Backbone interact. energy: -1.072 local terms energy: -144.320584 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -18.170 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: 442 Temperature: 0.900000 Total energy: -783.275836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.275836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.275836 (E_RNA) where: Base-Base interactions energy: -550.191 where: short stacking energy: -233.689 Base-Backbone interact. energy: -1.841 local terms energy: -231.243391 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -64.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -758.654505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.654505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.654505 (E_RNA) where: Base-Base interactions energy: -541.312 where: short stacking energy: -224.698 Base-Backbone interact. energy: -1.045 local terms energy: -216.297194 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -56.434 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: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -754.419282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.419282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.419282 (E_RNA) where: Base-Base interactions energy: -544.902 where: short stacking energy: -215.940 Base-Backbone interact. energy: 0.657 local terms energy: -210.174028 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -64.187 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: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -750.265462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.265462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.265462 (E_RNA) where: Base-Base interactions energy: -535.935 where: short stacking energy: -232.510 Base-Backbone interact. energy: -0.566 local terms energy: -213.764816 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -63.528 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: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -667.350282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.350282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.350282 (E_RNA) where: Base-Base interactions energy: -483.217 where: short stacking energy: -194.335 Base-Backbone interact. energy: -0.769 local terms energy: -183.363466 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -633.175588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.175588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.175588 (E_RNA) where: Base-Base interactions energy: -451.927 where: short stacking energy: -189.646 Base-Backbone interact. energy: -1.100 local terms energy: -180.148493 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -559.686709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.686709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.686709 (E_RNA) where: Base-Base interactions energy: -392.203 where: short stacking energy: -186.384 Base-Backbone interact. energy: -0.522 local terms energy: -166.961943 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -505.703179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.703179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.703179 (E_RNA) where: Base-Base interactions energy: -351.273 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.652 local terms energy: -153.777252 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -485.900226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.900226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.900226 (E_RNA) where: Base-Base interactions energy: -325.768 where: short stacking energy: -155.585 Base-Backbone interact. energy: 0.175 local terms energy: -160.306305 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -360.685097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.685097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.685097 (E_RNA) where: Base-Base interactions energy: -224.788 where: short stacking energy: -111.726 Base-Backbone interact. energy: -0.082 local terms energy: -135.814937 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -783.020845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.020845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.020845 (E_RNA) where: Base-Base interactions energy: -572.866 where: short stacking energy: -229.395 Base-Backbone interact. energy: -0.305 local terms energy: -209.849737 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -64.734 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -749.871472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.871472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.871472 (E_RNA) where: Base-Base interactions energy: -523.472 where: short stacking energy: -230.947 Base-Backbone interact. energy: -0.471 local terms energy: -225.929181 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -61.293 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: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -743.133050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.133050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.133050 (E_RNA) where: Base-Base interactions energy: -522.003 where: short stacking energy: -209.821 Base-Backbone interact. energy: -0.249 local terms energy: -220.880633 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -61.914 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: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -768.706795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.706795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.706795 (E_RNA) where: Base-Base interactions energy: -546.850 where: short stacking energy: -237.184 Base-Backbone interact. energy: -0.578 local terms energy: -221.279596 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -63.315 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -675.319759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.319759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.319759 (E_RNA) where: Base-Base interactions energy: -483.552 where: short stacking energy: -196.123 Base-Backbone interact. energy: -0.923 local terms energy: -190.845155 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -635.462443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.462443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.462443 (E_RNA) where: Base-Base interactions energy: -450.276 where: short stacking energy: -184.479 Base-Backbone interact. energy: -1.954 local terms energy: -183.232811 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -547.293846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.293846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.293846 (E_RNA) where: Base-Base interactions energy: -389.148 where: short stacking energy: -158.881 Base-Backbone interact. energy: 1.650 local terms energy: -159.795666 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -500.566142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.566142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.566142 (E_RNA) where: Base-Base interactions energy: -326.706 where: short stacking energy: -149.981 Base-Backbone interact. energy: 0.921 local terms energy: -174.781039 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -506.734066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.734066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.734066 (E_RNA) where: Base-Base interactions energy: -343.685 where: short stacking energy: -151.411 Base-Backbone interact. energy: -0.458 local terms energy: -162.590956 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -370.385517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.385517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.385517 (E_RNA) where: Base-Base interactions energy: -231.275 where: short stacking energy: -115.372 Base-Backbone interact. energy: -0.543 local terms energy: -138.567889 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -18.848 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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -749.047047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.047047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.047047 (E_RNA) where: Base-Base interactions energy: -525.746 where: short stacking energy: -225.985 Base-Backbone interact. energy: -0.275 local terms energy: -223.025811 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -788.775441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.775441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.775441 (E_RNA) where: Base-Base interactions energy: -559.599 where: short stacking energy: -223.000 Base-Backbone interact. energy: -0.594 local terms energy: -228.582165 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -63.647 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: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -759.275442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.275442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.275442 (E_RNA) where: Base-Base interactions energy: -539.133 where: short stacking energy: -232.077 Base-Backbone interact. energy: -0.348 local terms energy: -219.794135 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -64.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -725.881156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.881156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.881156 (E_RNA) where: Base-Base interactions energy: -523.637 where: short stacking energy: -227.895 Base-Backbone interact. energy: 0.978 local terms energy: -203.222045 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -62.815 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: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -672.096358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.096358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.096358 (E_RNA) where: Base-Base interactions energy: -470.275 where: short stacking energy: -208.557 Base-Backbone interact. energy: -0.680 local terms energy: -201.141039 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -51.764 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: 444 Temperature: 1.150000 Total energy: -617.163480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.163480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.163480 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.834 local terms energy: -183.092658 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -563.869449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.869449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.869449 (E_RNA) where: Base-Base interactions energy: -397.074 where: short stacking energy: -177.786 Base-Backbone interact. energy: -1.181 local terms energy: -165.614200 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -500.548631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.548631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.548631 (E_RNA) where: Base-Base interactions energy: -344.126 where: short stacking energy: -151.079 Base-Backbone interact. energy: -1.988 local terms energy: -154.435121 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -30.796 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: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -478.041698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.041698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.041698 (E_RNA) where: Base-Base interactions energy: -332.549 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.280 local terms energy: -145.211833 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -34.625 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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -336.939210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.939210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.939210 (E_RNA) where: Base-Base interactions energy: -225.904 where: short stacking energy: -106.495 Base-Backbone interact. energy: -0.424 local terms energy: -110.611186 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -759.935375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.935375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.935375 (E_RNA) where: Base-Base interactions energy: -538.089 where: short stacking energy: -217.478 Base-Backbone interact. energy: -0.275 local terms energy: -221.571855 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -59.871 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: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -779.207838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.207838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.207838 (E_RNA) where: Base-Base interactions energy: -564.992 where: short stacking energy: -239.645 Base-Backbone interact. energy: -0.549 local terms energy: -213.667025 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -64.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -768.784277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.784277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.784277 (E_RNA) where: Base-Base interactions energy: -557.546 where: short stacking energy: -215.988 Base-Backbone interact. energy: -0.931 local terms energy: -210.306735 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -63.341 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: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -675.937777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.937777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.937777 (E_RNA) where: Base-Base interactions energy: -476.927 where: short stacking energy: -205.189 Base-Backbone interact. energy: 0.079 local terms energy: -199.090542 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -53.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -707.640507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.640507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.640507 (E_RNA) where: Base-Base interactions energy: -519.365 where: short stacking energy: -218.502 Base-Backbone interact. energy: -0.499 local terms energy: -187.776093 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -59.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -617.214915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.214915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.214915 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -184.911 Base-Backbone interact. energy: -2.062 local terms energy: -180.819103 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -44.773 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: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -553.563362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.563362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.563362 (E_RNA) where: Base-Base interactions energy: -388.248 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.562 local terms energy: -164.753476 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -40.295 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: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -474.202888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.202888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.202888 (E_RNA) where: Base-Base interactions energy: -317.666 where: short stacking energy: -141.400 Base-Backbone interact. energy: -1.118 local terms energy: -155.419389 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -28.008 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: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -468.316659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.316659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.316659 (E_RNA) where: Base-Base interactions energy: -319.316 where: short stacking energy: -141.058 Base-Backbone interact. energy: -0.912 local terms energy: -148.088217 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -27.722 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -297.091278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.091278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.091278 (E_RNA) where: Base-Base interactions energy: -168.582 where: short stacking energy: -61.191 Base-Backbone interact. energy: 0.708 local terms energy: -129.217430 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: 1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -771.627727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.627727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.627727 (E_RNA) where: Base-Base interactions energy: -552.947 where: short stacking energy: -232.912 Base-Backbone interact. energy: -0.187 local terms energy: -218.493879 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -56.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -758.566639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.566639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.566639 (E_RNA) where: Base-Base interactions energy: -528.114 where: short stacking energy: -212.496 Base-Backbone interact. energy: -1.543 local terms energy: -228.910025 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -765.497075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.497075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.497075 (E_RNA) where: Base-Base interactions energy: -551.360 where: short stacking energy: -235.140 Base-Backbone interact. energy: -0.057 local terms energy: -214.079710 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -60.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -668.414133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.414133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.414133 (E_RNA) where: Base-Base interactions energy: -475.636 where: short stacking energy: -190.604 Base-Backbone interact. energy: -1.206 local terms energy: -191.571271 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -732.716885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.716885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.716885 (E_RNA) where: Base-Base interactions energy: -522.683 where: short stacking energy: -224.375 Base-Backbone interact. energy: -0.507 local terms energy: -209.526598 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -67.193 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -614.224749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.224749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.224749 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -170.083 Base-Backbone interact. energy: 0.465 local terms energy: -177.645357 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -545.413726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.413726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.413726 (E_RNA) where: Base-Base interactions energy: -364.274 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.476 local terms energy: -180.663910 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -38.544 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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -476.959620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.959620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.959620 (E_RNA) where: Base-Base interactions energy: -320.232 where: short stacking energy: -155.295 Base-Backbone interact. energy: 0.594 local terms energy: -157.321870 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -478.716987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.716987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.716987 (E_RNA) where: Base-Base interactions energy: -317.313 where: short stacking energy: -142.595 Base-Backbone interact. energy: -0.742 local terms energy: -160.662176 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -35.523 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: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -385.122014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.122014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.122014 (E_RNA) where: Base-Base interactions energy: -249.126 where: short stacking energy: -124.143 Base-Backbone interact. energy: 0.961 local terms energy: -136.957586 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -776.746703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.746703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.746703 (E_RNA) where: Base-Base interactions energy: -541.672 where: short stacking energy: -234.694 Base-Backbone interact. energy: -0.702 local terms energy: -234.372908 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -760.262871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.262871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.262871 (E_RNA) where: Base-Base interactions energy: -552.520 where: short stacking energy: -220.191 Base-Backbone interact. energy: -1.447 local terms energy: -206.295857 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -61.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -743.169198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.169198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.169198 (E_RNA) where: Base-Base interactions energy: -524.217 where: short stacking energy: -231.758 Base-Backbone interact. energy: 0.050 local terms energy: -219.002340 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -61.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -722.903907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.903907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.903907 (E_RNA) where: Base-Base interactions energy: -515.493 where: short stacking energy: -213.915 Base-Backbone interact. energy: -1.129 local terms energy: -206.281994 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -58.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -655.232282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.232282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.232282 (E_RNA) where: Base-Base interactions energy: -475.674 where: short stacking energy: -177.386 Base-Backbone interact. energy: -1.243 local terms energy: -178.315922 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -44.983 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: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -623.515418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.515418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.515418 (E_RNA) where: Base-Base interactions energy: -447.585 where: short stacking energy: -193.760 Base-Backbone interact. energy: -0.750 local terms energy: -175.181318 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -536.572509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.572509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572509 (E_RNA) where: Base-Base interactions energy: -366.811 where: short stacking energy: -157.738 Base-Backbone interact. energy: 0.555 local terms energy: -170.316259 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -481.650167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.650167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.650167 (E_RNA) where: Base-Base interactions energy: -333.189 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.916 local terms energy: -147.544584 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -22.877 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: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -470.841149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.841149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.841149 (E_RNA) where: Base-Base interactions energy: -319.499 where: short stacking energy: -147.272 Base-Backbone interact. energy: -0.254 local terms energy: -151.087708 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -375.862967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.862967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.862967 (E_RNA) where: Base-Base interactions energy: -246.875 where: short stacking energy: -117.371 Base-Backbone interact. energy: -0.857 local terms energy: -128.131439 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -23.663 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: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -775.217634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.217634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.217634 (E_RNA) where: Base-Base interactions energy: -550.317 where: short stacking energy: -226.466 Base-Backbone interact. energy: -1.092 local terms energy: -223.808305 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -64.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -779.970736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.970736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.970736 (E_RNA) where: Base-Base interactions energy: -555.260 where: short stacking energy: -236.498 Base-Backbone interact. energy: -0.385 local terms energy: -224.325956 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -63.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -735.355134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.355134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.355134 (E_RNA) where: Base-Base interactions energy: -536.605 where: short stacking energy: -225.427 Base-Backbone interact. energy: -0.098 local terms energy: -198.652825 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -60.627 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: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -725.976084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.976084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.976084 (E_RNA) where: Base-Base interactions energy: -530.879 where: short stacking energy: -205.908 Base-Backbone interact. energy: 2.458 local terms energy: -197.555459 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -656.947597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.947597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.947597 (E_RNA) where: Base-Base interactions energy: -459.494 where: short stacking energy: -198.679 Base-Backbone interact. energy: -1.430 local terms energy: -196.023819 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -56.485 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: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -625.747473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.747473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.747473 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -190.916 Base-Backbone interact. energy: -0.499 local terms energy: -187.430116 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.229 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: 448 Temperature: 1.200000 Total energy: -557.251550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.251550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.251550 (E_RNA) where: Base-Base interactions energy: -388.651 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.679 local terms energy: -167.921696 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -34.138 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -485.176508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.176508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.176508 (E_RNA) where: Base-Base interactions energy: -330.153 where: short stacking energy: -145.130 Base-Backbone interact. energy: 3.038 local terms energy: -158.060981 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -19.911 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: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -471.213971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.213971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.213971 (E_RNA) where: Base-Base interactions energy: -325.919 where: short stacking energy: -141.795 Base-Backbone interact. energy: -0.386 local terms energy: -144.909153 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -380.035706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.035706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.035706 (E_RNA) where: Base-Base interactions energy: -248.751 where: short stacking energy: -115.166 Base-Backbone interact. energy: 0.530 local terms energy: -131.814925 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -20.488 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: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -771.181181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.181181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.181181 (E_RNA) where: Base-Base interactions energy: -551.667 where: short stacking energy: -231.133 Base-Backbone interact. energy: -1.249 local terms energy: -218.264858 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -65.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -784.840116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.840116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.840116 (E_RNA) where: Base-Base interactions energy: -554.933 where: short stacking energy: -233.817 Base-Backbone interact. energy: -1.022 local terms energy: -228.884666 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -67.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -743.053318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.053318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.053318 (E_RNA) where: Base-Base interactions energy: -539.983 where: short stacking energy: -232.259 Base-Backbone interact. energy: -0.056 local terms energy: -203.014424 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -61.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -730.115655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.115655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.115655 (E_RNA) where: Base-Base interactions energy: -511.049 where: short stacking energy: -213.683 Base-Backbone interact. energy: -0.548 local terms energy: -218.518712 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -61.479 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: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -643.359021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.359021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.359021 (E_RNA) where: Base-Base interactions energy: -454.287 where: short stacking energy: -183.600 Base-Backbone interact. energy: -0.369 local terms energy: -188.702610 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -652.546032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.546032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.546032 (E_RNA) where: Base-Base interactions energy: -461.373 where: short stacking energy: -208.091 Base-Backbone interact. energy: -0.402 local terms energy: -190.771223 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -54.854 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: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -570.757161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.757161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.757161 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -174.327 Base-Backbone interact. energy: 0.119 local terms energy: -179.624405 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -500.293505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.293505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.293505 (E_RNA) where: Base-Base interactions energy: -352.844 where: short stacking energy: -143.582 Base-Backbone interact. energy: -0.596 local terms energy: -146.853707 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -24.159 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: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -454.418299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.418299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.418299 (E_RNA) where: Base-Base interactions energy: -300.691 where: short stacking energy: -141.942 Base-Backbone interact. energy: -1.127 local terms energy: -152.600059 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -390.818428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.818428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.818428 (E_RNA) where: Base-Base interactions energy: -260.168 where: short stacking energy: -127.230 Base-Backbone interact. energy: -0.406 local terms energy: -130.244203 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -782.883496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.883496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.883496 (E_RNA) where: Base-Base interactions energy: -564.399 where: short stacking energy: -244.802 Base-Backbone interact. energy: -0.241 local terms energy: -218.243430 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -62.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -761.915836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.915836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.915836 (E_RNA) where: Base-Base interactions energy: -548.319 where: short stacking energy: -221.235 Base-Backbone interact. energy: 0.048 local terms energy: -213.644644 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -61.839 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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -740.364408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.364408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.364408 (E_RNA) where: Base-Base interactions energy: -519.955 where: short stacking energy: -230.061 Base-Backbone interact. energy: -0.296 local terms energy: -220.113253 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -63.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -746.377816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.377816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.377816 (E_RNA) where: Base-Base interactions energy: -530.688 where: short stacking energy: -221.802 Base-Backbone interact. energy: -0.180 local terms energy: -215.509696 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -663.553431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.553431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.553431 (E_RNA) where: Base-Base interactions energy: -453.519 where: short stacking energy: -192.834 Base-Backbone interact. energy: -0.413 local terms energy: -209.621196 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -60.068 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: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -648.577596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.577596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.577596 (E_RNA) where: Base-Base interactions energy: -470.048 where: short stacking energy: -195.606 Base-Backbone interact. energy: -0.492 local terms energy: -178.037319 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -570.720983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.720983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.720983 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -163.117 Base-Backbone interact. energy: -2.670 local terms energy: -175.941753 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -497.164162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.164162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.164162 (E_RNA) where: Base-Base interactions energy: -338.317 where: short stacking energy: -143.939 Base-Backbone interact. energy: -0.006 local terms energy: -158.841579 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -446.990338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.990338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.990338 (E_RNA) where: Base-Base interactions energy: -312.632 where: short stacking energy: -139.137 Base-Backbone interact. energy: 1.474 local terms energy: -135.832293 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -17.894 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -410.691983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.691983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.691983 (E_RNA) where: Base-Base interactions energy: -271.663 where: short stacking energy: -127.622 Base-Backbone interact. energy: -0.435 local terms energy: -138.593251 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -26.129 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: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -798.496420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.496420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.496420 (E_RNA) where: Base-Base interactions energy: -557.514 where: short stacking energy: -243.592 Base-Backbone interact. energy: -0.894 local terms energy: -240.088427 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -65.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -760.043853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.043853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.043853 (E_RNA) where: Base-Base interactions energy: -541.157 where: short stacking energy: -223.418 Base-Backbone interact. energy: -0.636 local terms energy: -218.250453 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -750.915273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.915273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.915273 (E_RNA) where: Base-Base interactions energy: -534.029 where: short stacking energy: -216.026 Base-Backbone interact. energy: -0.187 local terms energy: -216.698976 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -56.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -748.344928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.344928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.344928 (E_RNA) where: Base-Base interactions energy: -537.025 where: short stacking energy: -233.303 Base-Backbone interact. energy: -0.701 local terms energy: -210.618983 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -635.902266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.902266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.902266 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -190.835 Base-Backbone interact. energy: -0.247 local terms energy: -197.099070 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -651.423330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.423330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.423330 (E_RNA) where: Base-Base interactions energy: -471.251 where: short stacking energy: -189.528 Base-Backbone interact. energy: 0.666 local terms energy: -180.838250 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -548.414076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.414076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.414076 (E_RNA) where: Base-Base interactions energy: -386.334 where: short stacking energy: -177.690 Base-Backbone interact. energy: 1.419 local terms energy: -163.498892 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -501.775325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.775325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.775325 (E_RNA) where: Base-Base interactions energy: -356.255 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.585 local terms energy: -144.935392 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -437.727841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.727841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.727841 (E_RNA) where: Base-Base interactions energy: -281.693 where: short stacking energy: -120.191 Base-Backbone interact. energy: 0.852 local terms energy: -156.886496 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -384.051113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.051113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.051113 (E_RNA) where: Base-Base interactions energy: -249.342 where: short stacking energy: -112.027 Base-Backbone interact. energy: 1.662 local terms energy: -136.370962 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -779.601717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.601717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.601717 (E_RNA) where: Base-Base interactions energy: -555.834 where: short stacking energy: -237.923 Base-Backbone interact. energy: -0.684 local terms energy: -223.084106 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -63.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -766.683817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.683817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.683817 (E_RNA) where: Base-Base interactions energy: -548.860 where: short stacking energy: -223.707 Base-Backbone interact. energy: 0.405 local terms energy: -218.228577 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -61.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -770.371642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.371642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.371642 (E_RNA) where: Base-Base interactions energy: -546.475 where: short stacking energy: -234.880 Base-Backbone interact. energy: -0.447 local terms energy: -223.450036 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -68.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -729.397855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.397855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.397855 (E_RNA) where: Base-Base interactions energy: -524.184 where: short stacking energy: -213.514 Base-Backbone interact. energy: 0.847 local terms energy: -206.060817 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -57.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -658.529450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.529450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.529450 (E_RNA) where: Base-Base interactions energy: -464.943 where: short stacking energy: -193.312 Base-Backbone interact. energy: -1.057 local terms energy: -192.528847 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -627.582347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.582347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.582347 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -198.039 Base-Backbone interact. energy: -1.636 local terms energy: -195.147608 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -529.143145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.143145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.143145 (E_RNA) where: Base-Base interactions energy: -347.847 where: short stacking energy: -154.491 Base-Backbone interact. energy: 0.061 local terms energy: -181.356937 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -534.159292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.159292 (E_RNA) where: Base-Base interactions energy: -366.441 where: short stacking energy: -162.824 Base-Backbone interact. energy: 0.610 local terms energy: -168.328071 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -512.792078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.792078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.792078 (E_RNA) where: Base-Base interactions energy: -348.626 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.557 local terms energy: -163.609022 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -365.860805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.860805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.860805 (E_RNA) where: Base-Base interactions energy: -226.719 where: short stacking energy: -111.359 Base-Backbone interact. energy: -0.629 local terms energy: -138.513269 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -783.243396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.243396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.243396 (E_RNA) where: Base-Base interactions energy: -558.775 where: short stacking energy: -234.555 Base-Backbone interact. energy: -0.501 local terms energy: -223.967265 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -64.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -751.989968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.989968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.989968 (E_RNA) where: Base-Base interactions energy: -533.695 where: short stacking energy: -210.752 Base-Backbone interact. energy: -0.240 local terms energy: -218.054729 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -62.788 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: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -760.077525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.077525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.077525 (E_RNA) where: Base-Base interactions energy: -541.061 where: short stacking energy: -230.125 Base-Backbone interact. energy: -0.025 local terms energy: -218.990785 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -67.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -723.432724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.432724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.432724 (E_RNA) where: Base-Base interactions energy: -519.319 where: short stacking energy: -210.644 Base-Backbone interact. energy: 0.289 local terms energy: -204.402855 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -57.010 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: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -646.726637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.726637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.726637 (E_RNA) where: Base-Base interactions energy: -462.504 where: short stacking energy: -199.549 Base-Backbone interact. energy: -0.952 local terms energy: -183.271229 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -47.279 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: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -625.839400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.839400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.839400 (E_RNA) where: Base-Base interactions energy: -431.557 where: short stacking energy: -179.508 Base-Backbone interact. energy: -1.298 local terms energy: -192.984193 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -47.605 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: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -530.857875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.857875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.857875 (E_RNA) where: Base-Base interactions energy: -375.414 where: short stacking energy: -170.480 Base-Backbone interact. energy: 3.071 local terms energy: -158.514974 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -544.534303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.534303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.534303 (E_RNA) where: Base-Base interactions energy: -370.792 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.559 local terms energy: -173.183293 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -528.750944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.750944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.750944 (E_RNA) where: Base-Base interactions energy: -366.737 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.931 local terms energy: -161.083123 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -36.734 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: 453 Temperature: 1.350000 Total energy: -384.992797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.992797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.992797 (E_RNA) where: Base-Base interactions energy: -256.429 where: short stacking energy: -120.913 Base-Backbone interact. energy: -1.288 local terms energy: -127.275319 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -791.060752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.060752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.060752 (E_RNA) where: Base-Base interactions energy: -564.076 where: short stacking energy: -224.770 Base-Backbone interact. energy: -0.249 local terms energy: -226.736240 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -65.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -773.021064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.021064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.021064 (E_RNA) where: Base-Base interactions energy: -546.686 where: short stacking energy: -232.178 Base-Backbone interact. energy: -0.829 local terms energy: -225.506051 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -65.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -749.647758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.647758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.647758 (E_RNA) where: Base-Base interactions energy: -519.969 where: short stacking energy: -219.563 Base-Backbone interact. energy: -0.929 local terms energy: -228.749527 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -62.909 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: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -747.869170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.869170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.869170 (E_RNA) where: Base-Base interactions energy: -534.734 where: short stacking energy: -217.033 Base-Backbone interact. energy: 0.087 local terms energy: -213.222324 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -66.593 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: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -653.367388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.367388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.367388 (E_RNA) where: Base-Base interactions energy: -473.358 where: short stacking energy: -187.610 Base-Backbone interact. energy: -0.187 local terms energy: -179.821628 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -601.896912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.896912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.896912 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -182.593 Base-Backbone interact. energy: -1.211 local terms energy: -172.599958 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -41.302 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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -528.665114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.665114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.665114 (E_RNA) where: Base-Base interactions energy: -368.089 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.902 local terms energy: -159.674099 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -37.648 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: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -509.874919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.874919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.874919 (E_RNA) where: Base-Base interactions energy: -377.379 where: short stacking energy: -161.544 Base-Backbone interact. energy: 4.792 local terms energy: -137.288252 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -25.569 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: 454 Temperature: 1.300000 Total energy: -439.851039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.851039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.851039 (E_RNA) where: Base-Base interactions energy: -306.380 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.420 local terms energy: -133.051506 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -461.250521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.250521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.250521 (E_RNA) where: Base-Base interactions energy: -327.672 where: short stacking energy: -130.213 Base-Backbone interact. energy: 2.294 local terms energy: -135.872724 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -778.993212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.993212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.993212 (E_RNA) where: Base-Base interactions energy: -550.862 where: short stacking energy: -216.967 Base-Backbone interact. energy: -1.329 local terms energy: -226.802106 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -59.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -781.106508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.106508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.106508 (E_RNA) where: Base-Base interactions energy: -564.730 where: short stacking energy: -242.683 Base-Backbone interact. energy: 2.659 local terms energy: -219.035419 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -750.030422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.030422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.030422 (E_RNA) where: Base-Base interactions energy: -529.912 where: short stacking energy: -221.635 Base-Backbone interact. energy: -0.524 local terms energy: -219.594914 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -65.902 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: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -732.857766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.857766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.857766 (E_RNA) where: Base-Base interactions energy: -536.800 where: short stacking energy: -213.428 Base-Backbone interact. energy: 0.118 local terms energy: -196.175829 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -59.802 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: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -644.897185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.897185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.897185 (E_RNA) where: Base-Base interactions energy: -468.892 where: short stacking energy: -186.183 Base-Backbone interact. energy: 0.335 local terms energy: -176.340794 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -614.892734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.892734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.892734 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.896 local terms energy: -184.792282 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -548.259326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.259326 (E_RNA) where: Base-Base interactions energy: -375.971 where: short stacking energy: -178.616 Base-Backbone interact. energy: 2.097 local terms energy: -174.385050 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -470.155002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.155002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.155002 (E_RNA) where: Base-Base interactions energy: -313.949 where: short stacking energy: -137.109 Base-Backbone interact. energy: -0.397 local terms energy: -155.808981 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -27.471 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: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -508.662251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.662251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.662251 (E_RNA) where: Base-Base interactions energy: -349.746 where: short stacking energy: -138.774 Base-Backbone interact. energy: 1.113 local terms energy: -160.029124 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -469.535940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.535940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.535940 (E_RNA) where: Base-Base interactions energy: -317.480 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.061 local terms energy: -151.994893 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -20.807 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: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -786.855679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.855679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.855679 (E_RNA) where: Base-Base interactions energy: -553.217 where: short stacking energy: -236.667 Base-Backbone interact. energy: -0.185 local terms energy: -233.453899 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -60.984 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -756.549452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.549452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.549452 (E_RNA) where: Base-Base interactions energy: -540.184 where: short stacking energy: -223.337 Base-Backbone interact. energy: -0.657 local terms energy: -215.707992 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -59.002 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: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -750.128416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.128416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.128416 (E_RNA) where: Base-Base interactions energy: -528.149 where: short stacking energy: -236.466 Base-Backbone interact. energy: -0.740 local terms energy: -221.238918 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -62.821 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: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -743.901589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.901589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.901589 (E_RNA) where: Base-Base interactions energy: -527.454 where: short stacking energy: -218.647 Base-Backbone interact. energy: -0.987 local terms energy: -215.461110 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -59.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -653.823582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.823582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.823582 (E_RNA) where: Base-Base interactions energy: -460.817 where: short stacking energy: -193.900 Base-Backbone interact. energy: -0.675 local terms energy: -192.331977 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -635.910589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.910589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.910589 (E_RNA) where: Base-Base interactions energy: -458.653 where: short stacking energy: -193.819 Base-Backbone interact. energy: -1.071 local terms energy: -176.186293 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -51.704 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -521.385072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.385072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.385072 (E_RNA) where: Base-Base interactions energy: -347.797 where: short stacking energy: -152.033 Base-Backbone interact. energy: -1.621 local terms energy: -171.966846 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -454.981470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.981470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.981470 (E_RNA) where: Base-Base interactions energy: -287.608 where: short stacking energy: -129.354 Base-Backbone interact. energy: -0.646 local terms energy: -166.727334 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -504.579567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.579567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.579567 (E_RNA) where: Base-Base interactions energy: -336.348 where: short stacking energy: -151.200 Base-Backbone interact. energy: 1.859 local terms energy: -170.089715 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -32.848 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: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -490.899833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.899833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.899833 (E_RNA) where: Base-Base interactions energy: -344.490 where: short stacking energy: -138.061 Base-Backbone interact. energy: -0.101 local terms energy: -146.308716 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -29.162 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: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -790.368288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.368288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.368288 (E_RNA) where: Base-Base interactions energy: -552.974 where: short stacking energy: -240.192 Base-Backbone interact. energy: 1.009 local terms energy: -238.403035 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -63.818 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: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -783.024760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.024760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.024760 (E_RNA) where: Base-Base interactions energy: -560.029 where: short stacking energy: -235.116 Base-Backbone interact. energy: -1.479 local terms energy: -221.516294 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -60.213 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: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -742.940348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.940348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.940348 (E_RNA) where: Base-Base interactions energy: -520.066 where: short stacking energy: -200.685 Base-Backbone interact. energy: -0.591 local terms energy: -222.283165 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -60.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -740.009929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.009929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.009929 (E_RNA) where: Base-Base interactions energy: -546.794 where: short stacking energy: -216.274 Base-Backbone interact. energy: -0.077 local terms energy: -193.139057 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -60.824 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: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -664.131030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.131030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.131030 (E_RNA) where: Base-Base interactions energy: -471.583 where: short stacking energy: -202.228 Base-Backbone interact. energy: 0.520 local terms energy: -193.068480 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -54.428 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: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -631.810890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.810890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.810890 (E_RNA) where: Base-Base interactions energy: -437.775 where: short stacking energy: -180.269 Base-Backbone interact. energy: -0.182 local terms energy: -193.854021 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -49.255 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: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -537.722950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.722950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.722950 (E_RNA) where: Base-Base interactions energy: -365.853 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.158 local terms energy: -171.712194 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -519.195143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.195143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.195143 (E_RNA) where: Base-Base interactions energy: -349.978 where: short stacking energy: -140.574 Base-Backbone interact. energy: -1.235 local terms energy: -167.982362 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -423.456998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.456998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.456998 (E_RNA) where: Base-Base interactions energy: -269.287 where: short stacking energy: -119.673 Base-Backbone interact. energy: -0.846 local terms energy: -153.324419 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -18.933 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: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -508.188390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.188390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.188390 (E_RNA) where: Base-Base interactions energy: -344.978 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.893 local terms energy: -162.317540 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -789.421300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.421300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.421300 (E_RNA) where: Base-Base interactions energy: -553.853 where: short stacking energy: -241.891 Base-Backbone interact. energy: -0.385 local terms energy: -235.183210 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -69.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -780.308685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.308685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.308685 (E_RNA) where: Base-Base interactions energy: -554.274 where: short stacking energy: -225.791 Base-Backbone interact. energy: -0.913 local terms energy: -225.121751 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -744.925175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.925175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.925175 (E_RNA) where: Base-Base interactions energy: -528.179 where: short stacking energy: -222.324 Base-Backbone interact. energy: 1.451 local terms energy: -218.197111 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -61.913 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: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -753.081760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.081760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.081760 (E_RNA) where: Base-Base interactions energy: -537.288 where: short stacking energy: -212.708 Base-Backbone interact. energy: -0.084 local terms energy: -215.709670 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -62.448 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: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -644.176432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.176432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.176432 (E_RNA) where: Base-Base interactions energy: -452.040 where: short stacking energy: -194.868 Base-Backbone interact. energy: -2.265 local terms energy: -189.871707 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -47.508 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: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -640.038667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.038667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.038667 (E_RNA) where: Base-Base interactions energy: -444.063 where: short stacking energy: -197.567 Base-Backbone interact. energy: -0.655 local terms energy: -195.320306 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -542.133318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.133318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.133318 (E_RNA) where: Base-Base interactions energy: -360.741 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.485 local terms energy: -180.906641 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -46.975 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: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -516.055716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.055716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055716 (E_RNA) where: Base-Base interactions energy: -346.733 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.401 local terms energy: -168.921995 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -36.593 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: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -516.112413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.112413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.112413 (E_RNA) where: Base-Base interactions energy: -362.830 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.280 local terms energy: -153.002327 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -19.708 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: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -425.719783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.719783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.719783 (E_RNA) where: Base-Base interactions energy: -287.279 where: short stacking energy: -132.001 Base-Backbone interact. energy: -0.741 local terms energy: -137.699610 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -783.354773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.354773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.354773 (E_RNA) where: Base-Base interactions energy: -556.646 where: short stacking energy: -232.263 Base-Backbone interact. energy: -0.032 local terms energy: -226.676622 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -70.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -762.702525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.702525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.702525 (E_RNA) where: Base-Base interactions energy: -538.963 where: short stacking energy: -218.517 Base-Backbone interact. energy: 0.589 local terms energy: -224.327794 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -762.994606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.994606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.994606 (E_RNA) where: Base-Base interactions energy: -546.579 where: short stacking energy: -236.653 Base-Backbone interact. energy: 0.452 local terms energy: -216.867071 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -62.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -752.700104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.700104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.700104 (E_RNA) where: Base-Base interactions energy: -546.801 where: short stacking energy: -223.562 Base-Backbone interact. energy: -0.324 local terms energy: -205.575411 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -59.822 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: 459 Temperature: 1.100000 Total energy: -644.884838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.884838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.884838 (E_RNA) where: Base-Base interactions energy: -470.957 where: short stacking energy: -190.262 Base-Backbone interact. energy: -1.352 local terms energy: -172.576382 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -41.598 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: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -647.289255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.289255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.289255 (E_RNA) where: Base-Base interactions energy: -451.239 where: short stacking energy: -194.308 Base-Backbone interact. energy: -0.780 local terms energy: -195.269633 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -520.662730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.662730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.662730 (E_RNA) where: Base-Base interactions energy: -339.110 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.066 local terms energy: -181.486946 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -546.858556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.858556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.858556 (E_RNA) where: Base-Base interactions energy: -369.438 where: short stacking energy: -155.721 Base-Backbone interact. energy: 0.702 local terms energy: -178.122522 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -33.144 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: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -491.469733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.469733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.469733 (E_RNA) where: Base-Base interactions energy: -348.193 where: short stacking energy: -145.565 Base-Backbone interact. energy: 0.653 local terms energy: -143.929067 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.956 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: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -447.418599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.418599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.418599 (E_RNA) where: Base-Base interactions energy: -295.598 where: short stacking energy: -138.612 Base-Backbone interact. energy: -0.478 local terms energy: -151.342165 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -784.488530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.488530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.488530 (E_RNA) where: Base-Base interactions energy: -548.861 where: short stacking energy: -231.897 Base-Backbone interact. energy: -0.253 local terms energy: -235.375071 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -777.520937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.520937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.520937 (E_RNA) where: Base-Base interactions energy: -551.373 where: short stacking energy: -230.318 Base-Backbone interact. energy: -1.183 local terms energy: -224.964566 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -64.811 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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -749.616851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.616851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.616851 (E_RNA) where: Base-Base interactions energy: -528.555 where: short stacking energy: -208.925 Base-Backbone interact. energy: -0.001 local terms energy: -221.060052 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -59.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -754.126688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.126688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.126688 (E_RNA) where: Base-Base interactions energy: -535.044 where: short stacking energy: -223.366 Base-Backbone interact. energy: -0.634 local terms energy: -218.448576 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -624.278152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.278152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.278152 (E_RNA) where: Base-Base interactions energy: -438.067 where: short stacking energy: -183.413 Base-Backbone interact. energy: 1.776 local terms energy: -187.987014 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -614.795359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.795359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.795359 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -173.968 Base-Backbone interact. energy: -1.445 local terms energy: -179.230021 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -545.943730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.943730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.943730 (E_RNA) where: Base-Base interactions energy: -393.365 where: short stacking energy: -153.222 Base-Backbone interact. energy: 0.894 local terms energy: -153.473093 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -493.557965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.557965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.557965 (E_RNA) where: Base-Base interactions energy: -333.167 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.347 local terms energy: -160.043219 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -484.218724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.218724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.218724 (E_RNA) where: Base-Base interactions energy: -344.664 where: short stacking energy: -148.398 Base-Backbone interact. energy: -0.664 local terms energy: -138.891020 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -10.957 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -450.441456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.441456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.441456 (E_RNA) where: Base-Base interactions energy: -307.702 where: short stacking energy: -134.111 Base-Backbone interact. energy: 4.774 local terms energy: -147.513835 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -21.724 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: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -780.811970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.811970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.811970 (E_RNA) where: Base-Base interactions energy: -543.637 where: short stacking energy: -231.414 Base-Backbone interact. energy: -1.320 local terms energy: -235.854866 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -780.371934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.371934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.371934 (E_RNA) where: Base-Base interactions energy: -558.070 where: short stacking energy: -226.781 Base-Backbone interact. energy: -0.918 local terms energy: -221.383801 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -65.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -734.570016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.570016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.570016 (E_RNA) where: Base-Base interactions energy: -516.441 where: short stacking energy: -197.877 Base-Backbone interact. energy: -2.125 local terms energy: -216.004545 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -739.188883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.188883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.188883 (E_RNA) where: Base-Base interactions energy: -533.827 where: short stacking energy: -222.209 Base-Backbone interact. energy: -0.643 local terms energy: -204.719428 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -62.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -636.543838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.543838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.543838 (E_RNA) where: Base-Base interactions energy: -457.920 where: short stacking energy: -186.965 Base-Backbone interact. energy: -0.757 local terms energy: -177.866804 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -50.013 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: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -622.026796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.026796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.026796 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -184.559 Base-Backbone interact. energy: -0.067 local terms energy: -183.766011 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -539.166090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.166090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.166090 (E_RNA) where: Base-Base interactions energy: -363.451 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.616 local terms energy: -175.099465 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -483.958917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.958917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.958917 (E_RNA) where: Base-Base interactions energy: -308.714 where: short stacking energy: -143.067 Base-Backbone interact. energy: 2.633 local terms energy: -177.878313 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -34.712 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: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -503.589528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.589528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.589528 (E_RNA) where: Base-Base interactions energy: -346.099 where: short stacking energy: -142.643 Base-Backbone interact. energy: -1.235 local terms energy: -156.254765 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -401.434300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.434300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.434300 (E_RNA) where: Base-Base interactions energy: -264.071 where: short stacking energy: -106.724 Base-Backbone interact. energy: 2.527 local terms energy: -139.890314 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -780.348486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.348486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.348486 (E_RNA) where: Base-Base interactions energy: -546.688 where: short stacking energy: -236.535 Base-Backbone interact. energy: -1.134 local terms energy: -232.526521 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -63.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -766.338303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.338303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.338303 (E_RNA) where: Base-Base interactions energy: -541.438 where: short stacking energy: -224.409 Base-Backbone interact. energy: -0.292 local terms energy: -224.607523 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -62.376 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: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -761.599609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.599609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.599609 (E_RNA) where: Base-Base interactions energy: -550.180 where: short stacking energy: -242.068 Base-Backbone interact. energy: -0.744 local terms energy: -210.676186 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -67.283 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: 462 Temperature: 1.050000 Total energy: -752.935640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.935640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.935640 (E_RNA) where: Base-Base interactions energy: -528.467 where: short stacking energy: -224.879 Base-Backbone interact. energy: -1.333 local terms energy: -223.135509 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -62.989 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: 462 Temperature: 1.100000 Total energy: -650.604520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.604520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.604520 (E_RNA) where: Base-Base interactions energy: -450.533 where: short stacking energy: -197.605 Base-Backbone interact. energy: 0.346 local terms energy: -200.417286 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -46.254 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: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -619.769520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.769520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.769520 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -198.985 Base-Backbone interact. energy: -0.855 local terms energy: -194.152327 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -501.491827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.491827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.491827 (E_RNA) where: Base-Base interactions energy: -332.550 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.640 local terms energy: -168.301188 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -30.789 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: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -504.165538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.165538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.165538 (E_RNA) where: Base-Base interactions energy: -340.017 where: short stacking energy: -148.784 Base-Backbone interact. energy: -0.466 local terms energy: -163.682714 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -26.558 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: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -506.367735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.367735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.367735 (E_RNA) where: Base-Base interactions energy: -333.795 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.530 local terms energy: -172.043331 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -39.292 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -369.998111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.998111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.998111 (E_RNA) where: Base-Base interactions energy: -230.441 where: short stacking energy: -103.835 Base-Backbone interact. energy: -1.181 local terms energy: -138.376435 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -10.572 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: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -772.217880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.217880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.217880 (E_RNA) where: Base-Base interactions energy: -558.691 where: short stacking energy: -237.599 Base-Backbone interact. energy: -0.603 local terms energy: -212.923658 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -62.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -786.702436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.702436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.702436 (E_RNA) where: Base-Base interactions energy: -567.693 where: short stacking energy: -229.737 Base-Backbone interact. energy: -0.622 local terms energy: -218.387651 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -62.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -754.256864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.256864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.256864 (E_RNA) where: Base-Base interactions energy: -533.822 where: short stacking energy: -213.403 Base-Backbone interact. energy: 0.233 local terms energy: -220.668603 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -65.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -747.415902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.415902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.415902 (E_RNA) where: Base-Base interactions energy: -528.673 where: short stacking energy: -221.528 Base-Backbone interact. energy: -1.039 local terms energy: -217.704377 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -638.890551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.890551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.890551 (E_RNA) where: Base-Base interactions energy: -450.466 where: short stacking energy: -193.629 Base-Backbone interact. energy: -4.176 local terms energy: -184.248833 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -46.700 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: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -625.302466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.302466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.302466 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -195.647 Base-Backbone interact. energy: -0.556 local terms energy: -198.413125 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -48.395 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: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -538.324550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.324550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.324550 (E_RNA) where: Base-Base interactions energy: -376.416 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.633 local terms energy: -161.275200 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -35.304 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: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -528.677727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.677727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.677727 (E_RNA) where: Base-Base interactions energy: -364.572 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.364 local terms energy: -163.741817 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -494.838660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.838660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.838660 (E_RNA) where: Base-Base interactions energy: -346.963 where: short stacking energy: -131.120 Base-Backbone interact. energy: -0.831 local terms energy: -147.045133 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -309.304592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.304592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.304592 (E_RNA) where: Base-Base interactions energy: -173.796 where: short stacking energy: -84.747 Base-Backbone interact. energy: 0.182 local terms energy: -135.690290 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -776.812936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.812936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.812936 (E_RNA) where: Base-Base interactions energy: -548.194 where: short stacking energy: -235.198 Base-Backbone interact. energy: -0.116 local terms energy: -228.502997 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -63.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -753.932457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.932457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.932457 (E_RNA) where: Base-Base interactions energy: -523.748 where: short stacking energy: -222.419 Base-Backbone interact. energy: 0.954 local terms energy: -231.139016 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -767.065770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.065770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.065770 (E_RNA) where: Base-Base interactions energy: -545.664 where: short stacking energy: -228.063 Base-Backbone interact. energy: 0.043 local terms energy: -221.445262 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -727.386738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.386738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.386738 (E_RNA) where: Base-Base interactions energy: -521.166 where: short stacking energy: -197.382 Base-Backbone interact. energy: -0.396 local terms energy: -205.824405 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -630.111700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.111700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.111700 (E_RNA) where: Base-Base interactions energy: -428.505 where: short stacking energy: -181.985 Base-Backbone interact. energy: 0.625 local terms energy: -202.231602 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -47.757 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: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -646.675339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.675339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.675339 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -209.410 Base-Backbone interact. energy: -0.262 local terms energy: -201.643791 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -58.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -555.271733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.271733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.271733 (E_RNA) where: Base-Base interactions energy: -371.220 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.355 local terms energy: -183.696748 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -549.682693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.682693 (E_RNA) where: Base-Base interactions energy: -378.609 where: short stacking energy: -154.586 Base-Backbone interact. energy: -1.634 local terms energy: -169.439616 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -494.487088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.487088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.487088 (E_RNA) where: Base-Base interactions energy: -347.014 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.475 local terms energy: -146.997835 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -29.576 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: 464 Temperature: 1.350000 Total energy: -298.423389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.423389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.423389 (E_RNA) where: Base-Base interactions energy: -166.412 where: short stacking energy: -106.682 Base-Backbone interact. energy: 2.250 local terms energy: -134.262022 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -782.196264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.196264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.196264 (E_RNA) where: Base-Base interactions energy: -558.963 where: short stacking energy: -234.180 Base-Backbone interact. energy: -0.964 local terms energy: -222.269476 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -60.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -765.664855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.664855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.664855 (E_RNA) where: Base-Base interactions energy: -544.994 where: short stacking energy: -225.862 Base-Backbone interact. energy: -0.030 local terms energy: -220.640788 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -63.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -734.335646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.335646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.335646 (E_RNA) where: Base-Base interactions energy: -529.880 where: short stacking energy: -216.825 Base-Backbone interact. energy: -0.711 local terms energy: -203.744806 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -719.113102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.113102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.113102 (E_RNA) where: Base-Base interactions energy: -511.038 where: short stacking energy: -211.163 Base-Backbone interact. energy: 0.055 local terms energy: -208.129555 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -60.471 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: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -626.683513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.683513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.683513 (E_RNA) where: Base-Base interactions energy: -453.091 where: short stacking energy: -195.230 Base-Backbone interact. energy: -1.503 local terms energy: -172.089163 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -643.653615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.653615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.653615 (E_RNA) where: Base-Base interactions energy: -448.459 where: short stacking energy: -195.416 Base-Backbone interact. energy: -0.547 local terms energy: -194.647409 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -570.028245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.028245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.028245 (E_RNA) where: Base-Base interactions energy: -378.198 where: short stacking energy: -162.173 Base-Backbone interact. energy: -1.227 local terms energy: -190.602316 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -526.091553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.091553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.091553 (E_RNA) where: Base-Base interactions energy: -358.648 where: short stacking energy: -151.458 Base-Backbone interact. energy: -0.439 local terms energy: -167.004880 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -34.709 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -529.683666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.683666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.683666 (E_RNA) where: Base-Base interactions energy: -378.854 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.413 local terms energy: -150.416948 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -369.630832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.630832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.630832 (E_RNA) where: Base-Base interactions energy: -227.346 where: short stacking energy: -109.962 Base-Backbone interact. energy: 2.486 local terms energy: -144.770875 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -22.813 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: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -766.879985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.879985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.879985 (E_RNA) where: Base-Base interactions energy: -543.463 where: short stacking energy: -226.219 Base-Backbone interact. energy: -0.694 local terms energy: -222.723350 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -63.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -771.500375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.500375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.500375 (E_RNA) where: Base-Base interactions energy: -550.392 where: short stacking energy: -232.266 Base-Backbone interact. energy: -0.441 local terms energy: -220.667590 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -68.270 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -743.312251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.312251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.312251 (E_RNA) where: Base-Base interactions energy: -542.698 where: short stacking energy: -230.504 Base-Backbone interact. energy: 0.843 local terms energy: -201.456912 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -58.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -717.587153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.587153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.587153 (E_RNA) where: Base-Base interactions energy: -515.218 where: short stacking energy: -213.981 Base-Backbone interact. energy: -0.476 local terms energy: -201.893261 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -54.917 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: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -643.834769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.834769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.834769 (E_RNA) where: Base-Base interactions energy: -441.341 where: short stacking energy: -186.986 Base-Backbone interact. energy: -2.330 local terms energy: -200.164409 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -640.896142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.896142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.896142 (E_RNA) where: Base-Base interactions energy: -438.691 where: short stacking energy: -196.349 Base-Backbone interact. energy: -0.149 local terms energy: -202.056150 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -538.502860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.502860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.502860 (E_RNA) where: Base-Base interactions energy: -370.409 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.751 local terms energy: -167.342675 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -36.152 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: 466 Temperature: 1.250000 Total energy: -522.690748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.690748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.690748 (E_RNA) where: Base-Base interactions energy: -366.730 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.410 local terms energy: -155.550561 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -12.732 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: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -525.860618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.860618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.860618 (E_RNA) where: Base-Base interactions energy: -375.972 where: short stacking energy: -152.021 Base-Backbone interact. energy: -1.430 local terms energy: -148.459031 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -386.895845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.895845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.895845 (E_RNA) where: Base-Base interactions energy: -253.393 where: short stacking energy: -127.978 Base-Backbone interact. energy: -0.548 local terms energy: -132.954851 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -770.226853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.226853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.226853 (E_RNA) where: Base-Base interactions energy: -539.146 where: short stacking energy: -237.816 Base-Backbone interact. energy: -0.504 local terms energy: -230.576665 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -64.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -771.597281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.597281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.597281 (E_RNA) where: Base-Base interactions energy: -551.353 where: short stacking energy: -225.245 Base-Backbone interact. energy: -0.224 local terms energy: -220.019997 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -68.324 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: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -734.525687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.525687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.525687 (E_RNA) where: Base-Base interactions energy: -530.661 where: short stacking energy: -225.765 Base-Backbone interact. energy: -1.202 local terms energy: -202.662883 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -725.806219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.806219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.806219 (E_RNA) where: Base-Base interactions energy: -501.593 where: short stacking energy: -220.183 Base-Backbone interact. energy: -1.384 local terms energy: -222.828905 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -64.079 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: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -631.217472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.217472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.217472 (E_RNA) where: Base-Base interactions energy: -451.412 where: short stacking energy: -201.668 Base-Backbone interact. energy: -1.222 local terms energy: -178.584240 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -44.942 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: 467 Temperature: 1.150000 Total energy: -605.584021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.584021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.584021 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -188.963 Base-Backbone interact. energy: -0.520 local terms energy: -180.732142 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -509.753243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.753243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.753243 (E_RNA) where: Base-Base interactions energy: -356.591 where: short stacking energy: -153.791 Base-Backbone interact. energy: 0.142 local terms energy: -153.304389 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -30.085 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: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -545.254225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.254225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.254225 (E_RNA) where: Base-Base interactions energy: -375.716 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.306 local terms energy: -169.231949 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -509.689693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.689693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.689693 (E_RNA) where: Base-Base interactions energy: -363.732 where: short stacking energy: -159.611 Base-Backbone interact. energy: 0.269 local terms energy: -146.226184 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -363.021253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.021253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.021253 (E_RNA) where: Base-Base interactions energy: -214.565 where: short stacking energy: -117.776 Base-Backbone interact. energy: -0.357 local terms energy: -148.099119 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -20.706 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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -774.218791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.218791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.218791 (E_RNA) where: Base-Base interactions energy: -547.155 where: short stacking energy: -232.943 Base-Backbone interact. energy: -0.741 local terms energy: -226.322010 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -772.995129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.995129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.995129 (E_RNA) where: Base-Base interactions energy: -558.852 where: short stacking energy: -239.150 Base-Backbone interact. energy: 0.164 local terms energy: -214.306551 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -65.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -742.114179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.114179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.114179 (E_RNA) where: Base-Base interactions energy: -516.888 where: short stacking energy: -229.332 Base-Backbone interact. energy: -0.357 local terms energy: -224.868767 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -63.471 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: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -709.958391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.958391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.958391 (E_RNA) where: Base-Base interactions energy: -504.224 where: short stacking energy: -217.328 Base-Backbone interact. energy: -0.269 local terms energy: -205.465164 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -61.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -626.110953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.110953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.110953 (E_RNA) where: Base-Base interactions energy: -440.981 where: short stacking energy: -184.521 Base-Backbone interact. energy: -2.972 local terms energy: -182.158015 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -626.454108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.454108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.454108 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -185.593 Base-Backbone interact. energy: 0.003 local terms energy: -203.651968 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -50.688 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: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -552.358608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.358608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.358608 (E_RNA) where: Base-Base interactions energy: -375.456 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.149 local terms energy: -176.753045 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -499.591037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.591037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.591037 (E_RNA) where: Base-Base interactions energy: -340.490 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.573 local terms energy: -158.527719 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -30.730 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -514.442547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.442547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.442547 (E_RNA) where: Base-Base interactions energy: -344.919 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.238 local terms energy: -169.285430 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -372.913653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.913653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.913653 (E_RNA) where: Base-Base interactions energy: -231.604 where: short stacking energy: -119.014 Base-Backbone interact. energy: -1.302 local terms energy: -140.007914 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -24.680 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: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -771.707964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.707964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.707964 (E_RNA) where: Base-Base interactions energy: -546.252 where: short stacking energy: -230.572 Base-Backbone interact. energy: -0.253 local terms energy: -225.203028 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -764.819233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.819233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.819233 (E_RNA) where: Base-Base interactions energy: -536.608 where: short stacking energy: -234.283 Base-Backbone interact. energy: -0.825 local terms energy: -227.385475 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -64.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -767.924770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.924770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.924770 (E_RNA) where: Base-Base interactions energy: -548.006 where: short stacking energy: -224.514 Base-Backbone interact. energy: -0.314 local terms energy: -219.604785 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -71.739 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: 469 Temperature: 1.050000 Total energy: -736.360441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.360441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.360441 (E_RNA) where: Base-Base interactions energy: -519.966 where: short stacking energy: -230.210 Base-Backbone interact. energy: -0.615 local terms energy: -215.779836 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -59.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -620.294014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.294014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.294014 (E_RNA) where: Base-Base interactions energy: -423.664 where: short stacking energy: -184.788 Base-Backbone interact. energy: 0.160 local terms energy: -196.790295 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -36.653 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: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -596.292040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.292040 (E_RNA) where: Base-Base interactions energy: -414.801 where: short stacking energy: -175.494 Base-Backbone interact. energy: -1.459 local terms energy: -180.031578 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -45.989 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -611.503648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.503648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.503648 (E_RNA) where: Base-Base interactions energy: -432.434 where: short stacking energy: -204.117 Base-Backbone interact. energy: -0.445 local terms energy: -178.624688 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -539.674704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.674704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.674704 (E_RNA) where: Base-Base interactions energy: -371.330 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.752 local terms energy: -167.593196 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -36.711 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: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -463.973442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.973442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.973442 (E_RNA) where: Base-Base interactions energy: -318.560 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.071 local terms energy: -145.342679 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -364.527683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.527683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.527683 (E_RNA) where: Base-Base interactions energy: -220.821 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.282 local terms energy: -143.424942 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -25.080 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: 470 Temperature: 0.900000 Total energy: -775.873773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.873773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.873773 (E_RNA) where: Base-Base interactions energy: -551.508 where: short stacking energy: -227.851 Base-Backbone interact. energy: -0.559 local terms energy: -223.806942 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -765.626307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.626307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.626307 (E_RNA) where: Base-Base interactions energy: -543.531 where: short stacking energy: -233.051 Base-Backbone interact. energy: -0.599 local terms energy: -221.495488 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -59.914 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: 470 Temperature: 1.000000 Total energy: -770.708324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.708324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.708324 (E_RNA) where: Base-Base interactions energy: -557.724 where: short stacking energy: -228.527 Base-Backbone interact. energy: -0.557 local terms energy: -212.427644 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -68.681 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: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -705.141685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.141685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.141685 (E_RNA) where: Base-Base interactions energy: -503.322 where: short stacking energy: -207.583 Base-Backbone interact. energy: -1.033 local terms energy: -200.786013 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -60.350 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: 470 Temperature: 1.100000 Total energy: -636.527165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.527165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.527165 (E_RNA) where: Base-Base interactions energy: -454.089 where: short stacking energy: -195.543 Base-Backbone interact. energy: -0.549 local terms energy: -181.888875 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -50.718 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: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -609.290206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.290206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.290206 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -180.852 Base-Backbone interact. energy: -1.050 local terms energy: -177.659477 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -594.327115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.327115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327115 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.633 local terms energy: -175.161960 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -538.540658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.540658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.540658 (E_RNA) where: Base-Base interactions energy: -382.151 where: short stacking energy: -153.728 Base-Backbone interact. energy: -1.270 local terms energy: -155.119971 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -477.933598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.933598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.933598 (E_RNA) where: Base-Base interactions energy: -314.677 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.149 local terms energy: -163.107768 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -397.400108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.400108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400108 (E_RNA) where: Base-Base interactions energy: -248.067 where: short stacking energy: -127.655 Base-Backbone interact. energy: 3.387 local terms energy: -152.719992 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -23.152 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: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -775.798543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.798543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.798543 (E_RNA) where: Base-Base interactions energy: -551.057 where: short stacking energy: -236.775 Base-Backbone interact. energy: -0.804 local terms energy: -223.937484 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -776.352508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.352508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.352508 (E_RNA) where: Base-Base interactions energy: -546.450 where: short stacking energy: -233.682 Base-Backbone interact. energy: -0.308 local terms energy: -229.595289 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -765.524693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.524693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.524693 (E_RNA) where: Base-Base interactions energy: -547.977 where: short stacking energy: -248.287 Base-Backbone interact. energy: -0.610 local terms energy: -216.937318 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -69.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -717.199277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.199277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.199277 (E_RNA) where: Base-Base interactions energy: -519.066 where: short stacking energy: -209.091 Base-Backbone interact. energy: -1.155 local terms energy: -196.978243 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -56.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -617.348628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.348628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.348628 (E_RNA) where: Base-Base interactions energy: -454.650 where: short stacking energy: -188.940 Base-Backbone interact. energy: -0.351 local terms energy: -162.347418 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -41.462 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: 471 Temperature: 1.150000 Total energy: -622.358885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.358885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.358885 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -182.269 Base-Backbone interact. energy: -1.366 local terms energy: -197.450051 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -583.056934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.056934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.056934 (E_RNA) where: Base-Base interactions energy: -401.041 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.929 local terms energy: -181.086467 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -37.407 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: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -557.289809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.289809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.289809 (E_RNA) where: Base-Base interactions energy: -386.719 where: short stacking energy: -171.067 Base-Backbone interact. energy: 1.736 local terms energy: -172.307037 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -486.922445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.922445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.922445 (E_RNA) where: Base-Base interactions energy: -340.481 where: short stacking energy: -147.861 Base-Backbone interact. energy: -0.216 local terms energy: -146.224998 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -382.029003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.029003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.029003 (E_RNA) where: Base-Base interactions energy: -241.216 where: short stacking energy: -110.978 Base-Backbone interact. energy: -0.656 local terms energy: -140.156743 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -779.974874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.974874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.974874 (E_RNA) where: Base-Base interactions energy: -560.775 where: short stacking energy: -234.871 Base-Backbone interact. energy: -0.017 local terms energy: -219.182260 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -65.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -757.480767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.480767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.480767 (E_RNA) where: Base-Base interactions energy: -531.573 where: short stacking energy: -226.667 Base-Backbone interact. energy: -0.431 local terms energy: -225.477312 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -67.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -755.097068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.097068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.097068 (E_RNA) where: Base-Base interactions energy: -533.327 where: short stacking energy: -242.083 Base-Backbone interact. energy: -0.382 local terms energy: -221.387941 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -68.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -731.104518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.104518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.104518 (E_RNA) where: Base-Base interactions energy: -523.765 where: short stacking energy: -224.951 Base-Backbone interact. energy: -1.014 local terms energy: -206.326261 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -60.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -627.604906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.604906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.604906 (E_RNA) where: Base-Base interactions energy: -451.403 where: short stacking energy: -195.956 Base-Backbone interact. energy: -0.386 local terms energy: -175.815226 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -606.403306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.403306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.403306 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -174.320 Base-Backbone interact. energy: -1.293 local terms energy: -180.131723 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -595.913164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.913164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.913164 (E_RNA) where: Base-Base interactions energy: -415.434 where: short stacking energy: -183.649 Base-Backbone interact. energy: -0.464 local terms energy: -180.014981 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -562.194350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.194350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194350 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.834 local terms energy: -164.438496 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -504.628135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.628135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.628135 (E_RNA) where: Base-Base interactions energy: -328.874 where: short stacking energy: -155.535 Base-Backbone interact. energy: 1.767 local terms energy: -177.521279 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -374.032269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.032269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.032269 (E_RNA) where: Base-Base interactions energy: -239.285 where: short stacking energy: -117.110 Base-Backbone interact. energy: 1.267 local terms energy: -136.013917 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -16.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -783.592749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.592749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.592749 (E_RNA) where: Base-Base interactions energy: -563.491 where: short stacking energy: -235.749 Base-Backbone interact. energy: -0.320 local terms energy: -219.781718 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -65.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -777.930370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.930370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.930370 (E_RNA) where: Base-Base interactions energy: -549.254 where: short stacking energy: -221.470 Base-Backbone interact. energy: -1.490 local terms energy: -227.186523 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -65.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -769.451296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.451296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.451296 (E_RNA) where: Base-Base interactions energy: -533.085 where: short stacking energy: -232.441 Base-Backbone interact. energy: -2.097 local terms energy: -234.269293 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -731.042759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.042759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.042759 (E_RNA) where: Base-Base interactions energy: -520.730 where: short stacking energy: -220.620 Base-Backbone interact. energy: -0.379 local terms energy: -209.933841 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -63.157 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: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -643.625541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.625541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.625541 (E_RNA) where: Base-Base interactions energy: -472.486 where: short stacking energy: -189.388 Base-Backbone interact. energy: -0.034 local terms energy: -171.105595 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -607.909695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.909695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.909695 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -175.098 Base-Backbone interact. energy: -0.603 local terms energy: -177.030582 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -41.101 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: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -608.409184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.409184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.409184 (E_RNA) where: Base-Base interactions energy: -419.976 where: short stacking energy: -169.605 Base-Backbone interact. energy: 0.226 local terms energy: -188.659220 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -495.192365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.192365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.192365 (E_RNA) where: Base-Base interactions energy: -341.229 where: short stacking energy: -143.999 Base-Backbone interact. energy: 1.059 local terms energy: -155.022616 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -26.260 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: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -520.262553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.262553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.262553 (E_RNA) where: Base-Base interactions energy: -366.738 where: short stacking energy: -164.585 Base-Backbone interact. energy: 1.361 local terms energy: -154.885680 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -339.515554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.515554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.515554 (E_RNA) where: Base-Base interactions energy: -213.656 where: short stacking energy: -108.019 Base-Backbone interact. energy: 0.672 local terms energy: -126.531510 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -22.855 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: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -786.938127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.938127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.938127 (E_RNA) where: Base-Base interactions energy: -568.498 where: short stacking energy: -235.785 Base-Backbone interact. energy: -0.978 local terms energy: -217.461789 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -66.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -774.917923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.917923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.917923 (E_RNA) where: Base-Base interactions energy: -552.939 where: short stacking energy: -238.614 Base-Backbone interact. energy: 1.660 local terms energy: -223.639279 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -758.699312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.699312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.699312 (E_RNA) where: Base-Base interactions energy: -545.552 where: short stacking energy: -241.271 Base-Backbone interact. energy: -0.527 local terms energy: -212.619671 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -63.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -691.835309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.835309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.835309 (E_RNA) where: Base-Base interactions energy: -497.854 where: short stacking energy: -218.514 Base-Backbone interact. energy: -0.421 local terms energy: -193.559435 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -58.365 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: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -600.205250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.205250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.205250 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.488 local terms energy: -164.351078 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -633.353971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.353971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.353971 (E_RNA) where: Base-Base interactions energy: -445.530 where: short stacking energy: -172.872 Base-Backbone interact. energy: 0.436 local terms energy: -188.260329 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -593.726873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.726873 (E_RNA) where: Base-Base interactions energy: -407.158 where: short stacking energy: -179.120 Base-Backbone interact. energy: 0.229 local terms energy: -186.797885 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -470.888376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.888376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.888376 (E_RNA) where: Base-Base interactions energy: -315.829 where: short stacking energy: -129.286 Base-Backbone interact. energy: -0.297 local terms energy: -154.762314 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -13.946 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: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -501.082925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.082925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.082925 (E_RNA) where: Base-Base interactions energy: -351.403 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.452 local terms energy: -149.227795 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -19.509 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: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -352.158901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.158901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.158901 (E_RNA) where: Base-Base interactions energy: -226.827 where: short stacking energy: -114.238 Base-Backbone interact. energy: 0.616 local terms energy: -125.947314 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -10.983 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: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -780.669772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.669772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.669772 (E_RNA) where: Base-Base interactions energy: -552.706 where: short stacking energy: -237.162 Base-Backbone interact. energy: -0.464 local terms energy: -227.499841 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -778.876336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.876336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.876336 (E_RNA) where: Base-Base interactions energy: -547.739 where: short stacking energy: -238.221 Base-Backbone interact. energy: -0.511 local terms energy: -230.625834 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -66.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -762.789375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.789375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.789375 (E_RNA) where: Base-Base interactions energy: -550.767 where: short stacking energy: -232.078 Base-Backbone interact. energy: -0.372 local terms energy: -211.650890 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -686.066114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.066114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.066114 (E_RNA) where: Base-Base interactions energy: -487.823 where: short stacking energy: -206.912 Base-Backbone interact. energy: -0.274 local terms energy: -197.969037 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -47.312 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: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -589.566631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.566631 (E_RNA) where: Base-Base interactions energy: -411.200 where: short stacking energy: -174.826 Base-Backbone interact. energy: -0.793 local terms energy: -177.573125 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -41.982 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: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -640.905261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.905261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.905261 (E_RNA) where: Base-Base interactions energy: -451.728 where: short stacking energy: -194.955 Base-Backbone interact. energy: -0.248 local terms energy: -188.928699 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -623.962008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.962008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.962008 (E_RNA) where: Base-Base interactions energy: -451.688 where: short stacking energy: -178.275 Base-Backbone interact. energy: 1.624 local terms energy: -173.897469 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -42.741 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: 475 Temperature: 1.250000 Total energy: -539.013035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.013035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.013035 (E_RNA) where: Base-Base interactions energy: -369.539 where: short stacking energy: -156.378 Base-Backbone interact. energy: -1.218 local terms energy: -168.256100 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -453.255614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.255614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.255614 (E_RNA) where: Base-Base interactions energy: -308.808 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.354 local terms energy: -144.093041 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -24.860 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: 475 Temperature: 1.350000 Total energy: -373.777574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.777574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.777574 (E_RNA) where: Base-Base interactions energy: -233.990 where: short stacking energy: -105.673 Base-Backbone interact. energy: 5.058 local terms energy: -144.845571 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -22.943 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: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -782.264840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.264840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.264840 (E_RNA) where: Base-Base interactions energy: -565.084 where: short stacking energy: -233.582 Base-Backbone interact. energy: -0.696 local terms energy: -216.484529 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -62.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -768.574299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.574299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.574299 (E_RNA) where: Base-Base interactions energy: -544.748 where: short stacking energy: -220.493 Base-Backbone interact. energy: -0.079 local terms energy: -223.747387 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -65.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -750.142027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.142027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.142027 (E_RNA) where: Base-Base interactions energy: -538.595 where: short stacking energy: -229.379 Base-Backbone interact. energy: -0.613 local terms energy: -210.933326 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -65.733 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: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -698.496352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.496352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.496352 (E_RNA) where: Base-Base interactions energy: -480.366 where: short stacking energy: -190.763 Base-Backbone interact. energy: -1.318 local terms energy: -216.811780 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -642.713265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.713265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.713265 (E_RNA) where: Base-Base interactions energy: -455.747 where: short stacking energy: -176.823 Base-Backbone interact. energy: -2.149 local terms energy: -184.817982 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -578.038126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.038126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.038126 (E_RNA) where: Base-Base interactions energy: -405.243 where: short stacking energy: -168.125 Base-Backbone interact. energy: -1.434 local terms energy: -171.361508 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -38.608 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: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -607.829538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.829538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.829538 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.070 local terms energy: -176.332760 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -525.043375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.043375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.043375 (E_RNA) where: Base-Base interactions energy: -371.801 where: short stacking energy: -145.403 Base-Backbone interact. energy: -0.477 local terms energy: -152.765119 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -32.605 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -466.959108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.959108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.959108 (E_RNA) where: Base-Base interactions energy: -285.602 where: short stacking energy: -132.653 Base-Backbone interact. energy: -0.454 local terms energy: -180.903003 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -363.642151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.642151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.642151 (E_RNA) where: Base-Base interactions energy: -226.649 where: short stacking energy: -111.940 Base-Backbone interact. energy: 0.576 local terms energy: -137.569225 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -789.031015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.031015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.031015 (E_RNA) where: Base-Base interactions energy: -557.334 where: short stacking energy: -236.805 Base-Backbone interact. energy: -0.558 local terms energy: -231.138887 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -754.421143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.421143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.421143 (E_RNA) where: Base-Base interactions energy: -525.966 where: short stacking energy: -222.205 Base-Backbone interact. energy: -0.878 local terms energy: -227.576551 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -64.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -758.540362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.540362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.540362 (E_RNA) where: Base-Base interactions energy: -547.759 where: short stacking energy: -232.342 Base-Backbone interact. energy: 0.466 local terms energy: -211.246819 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -66.950 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: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -699.078392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.078392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.078392 (E_RNA) where: Base-Base interactions energy: -499.127 where: short stacking energy: -205.546 Base-Backbone interact. energy: -0.574 local terms energy: -199.377483 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -640.905566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.905566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.905566 (E_RNA) where: Base-Base interactions energy: -453.426 where: short stacking energy: -196.629 Base-Backbone interact. energy: -0.388 local terms energy: -187.092234 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -49.505 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: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -632.827906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.827906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.827906 (E_RNA) where: Base-Base interactions energy: -464.454 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.601 local terms energy: -167.772857 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -41.392 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: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -561.540165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.540165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.540165 (E_RNA) where: Base-Base interactions energy: -402.334 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.479 local terms energy: -158.727618 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -540.775104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.775104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.775104 (E_RNA) where: Base-Base interactions energy: -372.227 where: short stacking energy: -158.626 Base-Backbone interact. energy: -1.694 local terms energy: -166.854880 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -39.512 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: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -436.329278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.329278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.329278 (E_RNA) where: Base-Base interactions energy: -275.853 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.285 local terms energy: -160.191969 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -326.796225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.796225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.796225 (E_RNA) where: Base-Base interactions energy: -192.279 where: short stacking energy: -98.414 Base-Backbone interact. energy: 1.289 local terms energy: -135.806030 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -786.233323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.233323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.233323 (E_RNA) where: Base-Base interactions energy: -554.684 where: short stacking energy: -234.382 Base-Backbone interact. energy: -0.225 local terms energy: -231.323587 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -65.591 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: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -759.936888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.936888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.936888 (E_RNA) where: Base-Base interactions energy: -548.703 where: short stacking energy: -232.720 Base-Backbone interact. energy: -0.528 local terms energy: -210.705604 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -65.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -752.067109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.067109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.067109 (E_RNA) where: Base-Base interactions energy: -533.630 where: short stacking energy: -221.127 Base-Backbone interact. energy: -0.118 local terms energy: -218.319495 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -66.277 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -706.723080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.723080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.723080 (E_RNA) where: Base-Base interactions energy: -495.214 where: short stacking energy: -217.881 Base-Backbone interact. energy: -0.126 local terms energy: -211.382406 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -62.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -653.168352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.168352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.168352 (E_RNA) where: Base-Base interactions energy: -484.386 where: short stacking energy: -184.939 Base-Backbone interact. energy: -0.981 local terms energy: -167.801337 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -643.290429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.290429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.290429 (E_RNA) where: Base-Base interactions energy: -461.283 where: short stacking energy: -183.341 Base-Backbone interact. energy: 0.273 local terms energy: -182.280812 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -576.745447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.745447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.745447 (E_RNA) where: Base-Base interactions energy: -397.790 where: short stacking energy: -177.663 Base-Backbone interact. energy: 3.198 local terms energy: -182.153198 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -45.966 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: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -542.675164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.675164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.675164 (E_RNA) where: Base-Base interactions energy: -378.805 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.921 local terms energy: -162.949431 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -455.627908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.627908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.627908 (E_RNA) where: Base-Base interactions energy: -307.234 where: short stacking energy: -141.602 Base-Backbone interact. energy: 0.050 local terms energy: -148.443903 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -310.312162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.312162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.312162 (E_RNA) where: Base-Base interactions energy: -185.173 where: short stacking energy: -114.350 Base-Backbone interact. energy: -0.396 local terms energy: -124.743234 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -784.228611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.228611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.228611 (E_RNA) where: Base-Base interactions energy: -552.199 where: short stacking energy: -224.634 Base-Backbone interact. energy: -0.490 local terms energy: -231.539497 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -64.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -771.682979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.682979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.682979 (E_RNA) where: Base-Base interactions energy: -549.953 where: short stacking energy: -219.545 Base-Backbone interact. energy: -0.603 local terms energy: -221.127129 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -70.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -733.714676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.714676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.714676 (E_RNA) where: Base-Base interactions energy: -514.767 where: short stacking energy: -209.123 Base-Backbone interact. energy: -0.985 local terms energy: -217.962421 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -61.618 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: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -702.218502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.218502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.218502 (E_RNA) where: Base-Base interactions energy: -493.706 where: short stacking energy: -202.065 Base-Backbone interact. energy: 0.288 local terms energy: -208.800587 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -53.194 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: 479 Temperature: 1.100000 Total energy: -641.018556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.018556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.018556 (E_RNA) where: Base-Base interactions energy: -478.149 where: short stacking energy: -182.588 Base-Backbone interact. energy: 2.133 local terms energy: -165.003180 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -627.038182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.038182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.038182 (E_RNA) where: Base-Base interactions energy: -443.001 where: short stacking energy: -182.542 Base-Backbone interact. energy: -0.193 local terms energy: -183.844954 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -553.135452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.135452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.135452 (E_RNA) where: Base-Base interactions energy: -381.108 where: short stacking energy: -162.195 Base-Backbone interact. energy: 1.085 local terms energy: -173.111665 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -37.001 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: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -517.526605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.526605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.526605 (E_RNA) where: Base-Base interactions energy: -363.843 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.493 local terms energy: -153.190205 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -23.496 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: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -503.699840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.699840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.699840 (E_RNA) where: Base-Base interactions energy: -359.749 where: short stacking energy: -161.981 Base-Backbone interact. energy: 2.985 local terms energy: -146.935658 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -35.944 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: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -268.037962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.037962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.037962 (E_RNA) where: Base-Base interactions energy: -142.940 where: short stacking energy: -79.120 Base-Backbone interact. energy: -0.292 local terms energy: -124.805316 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -787.071333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.071333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.071333 (E_RNA) where: Base-Base interactions energy: -562.557 where: short stacking energy: -238.479 Base-Backbone interact. energy: 0.864 local terms energy: -225.378212 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -64.202 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: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -776.151706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.151706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.151706 (E_RNA) where: Base-Base interactions energy: -551.909 where: short stacking energy: -217.830 Base-Backbone interact. energy: -0.152 local terms energy: -224.090417 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -738.500172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.500172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.500172 (E_RNA) where: Base-Base interactions energy: -534.023 where: short stacking energy: -213.674 Base-Backbone interact. energy: -1.598 local terms energy: -202.879738 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -59.317 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: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -724.805332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.805332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.805332 (E_RNA) where: Base-Base interactions energy: -519.107 where: short stacking energy: -208.591 Base-Backbone interact. energy: -0.413 local terms energy: -205.285635 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -643.314489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.314489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.314489 (E_RNA) where: Base-Base interactions energy: -463.265 where: short stacking energy: -190.742 Base-Backbone interact. energy: 0.045 local terms energy: -180.094272 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -626.368125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.368125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.368125 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -188.945 Base-Backbone interact. energy: -0.565 local terms energy: -190.398060 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -527.115298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.115298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.115298 (E_RNA) where: Base-Base interactions energy: -361.064 where: short stacking energy: -164.059 Base-Backbone interact. energy: -1.316 local terms energy: -164.735474 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -522.751039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.751039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.751039 (E_RNA) where: Base-Base interactions energy: -338.695 where: short stacking energy: -139.614 Base-Backbone interact. energy: -0.630 local terms energy: -183.426643 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -493.043993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.043993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.043993 (E_RNA) where: Base-Base interactions energy: -339.352 where: short stacking energy: -148.737 Base-Backbone interact. energy: 2.534 local terms energy: -156.226719 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -211.380612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.380612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.380612 (E_RNA) where: Base-Base interactions energy: -88.214 where: short stacking energy: -55.966 Base-Backbone interact. energy: 0.961 local terms energy: -124.128041 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: 8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -780.878052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.878052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.878052 (E_RNA) where: Base-Base interactions energy: -559.511 where: short stacking energy: -233.667 Base-Backbone interact. energy: -1.263 local terms energy: -220.104015 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -775.947819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.947819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.947819 (E_RNA) where: Base-Base interactions energy: -557.609 where: short stacking energy: -224.975 Base-Backbone interact. energy: -0.124 local terms energy: -218.214511 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -67.659 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: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -727.096571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.096571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.096571 (E_RNA) where: Base-Base interactions energy: -520.001 where: short stacking energy: -215.899 Base-Backbone interact. energy: 0.013 local terms energy: -207.108374 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -740.582493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.582493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.582493 (E_RNA) where: Base-Base interactions energy: -532.288 where: short stacking energy: -224.656 Base-Backbone interact. energy: -1.227 local terms energy: -207.066961 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -58.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -651.829009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.829009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.829009 (E_RNA) where: Base-Base interactions energy: -473.336 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.085 local terms energy: -178.407305 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -607.403468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.403468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.403468 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -185.595 Base-Backbone interact. energy: 0.054 local terms energy: -177.944135 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -53.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -571.895633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.895633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.895633 (E_RNA) where: Base-Base interactions energy: -395.282 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.313 local terms energy: -176.300346 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -46.515 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: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -514.836186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.836186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.836186 (E_RNA) where: Base-Base interactions energy: -362.376 where: short stacking energy: -148.335 Base-Backbone interact. energy: 0.156 local terms energy: -152.615610 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -401.921091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.921091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.921091 (E_RNA) where: Base-Base interactions energy: -252.857 where: short stacking energy: -134.248 Base-Backbone interact. energy: -0.808 local terms energy: -148.256105 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -22.877 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: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -188.342124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.342124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.342124 (E_RNA) where: Base-Base interactions energy: -73.143 where: short stacking energy: -73.122 Base-Backbone interact. energy: 0.436 local terms energy: -115.635544 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -4.339 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: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -796.022473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.022473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.022473 (E_RNA) where: Base-Base interactions energy: -568.711 where: short stacking energy: -242.826 Base-Backbone interact. energy: -0.956 local terms energy: -226.355262 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -65.406 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: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -775.442023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.442023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.442023 (E_RNA) where: Base-Base interactions energy: -551.553 where: short stacking energy: -234.065 Base-Backbone interact. energy: -0.375 local terms energy: -223.514101 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -67.183 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: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -739.856300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.856300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.856300 (E_RNA) where: Base-Base interactions energy: -537.134 where: short stacking energy: -212.270 Base-Backbone interact. energy: -0.707 local terms energy: -202.014760 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -709.579330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.579330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.579330 (E_RNA) where: Base-Base interactions energy: -510.214 where: short stacking energy: -201.209 Base-Backbone interact. energy: -1.199 local terms energy: -198.166559 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -668.525153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.525153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.525153 (E_RNA) where: Base-Base interactions energy: -495.543 where: short stacking energy: -178.241 Base-Backbone interact. energy: 0.784 local terms energy: -173.765803 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -590.043454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.043454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043454 (E_RNA) where: Base-Base interactions energy: -400.316 where: short stacking energy: -175.779 Base-Backbone interact. energy: -0.563 local terms energy: -189.164939 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -543.007315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.007315 (E_RNA) where: Base-Base interactions energy: -377.271 where: short stacking energy: -170.742 Base-Backbone interact. energy: 0.869 local terms energy: -166.604394 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -519.337609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.337609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.337609 (E_RNA) where: Base-Base interactions energy: -368.633 where: short stacking energy: -135.737 Base-Backbone interact. energy: -2.074 local terms energy: -148.631302 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -457.456806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.456806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.456806 (E_RNA) where: Base-Base interactions energy: -307.410 where: short stacking energy: -125.664 Base-Backbone interact. energy: -0.579 local terms energy: -149.467825 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -227.586017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.586017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.586017 (E_RNA) where: Base-Base interactions energy: -111.366 where: short stacking energy: -63.819 Base-Backbone interact. energy: -0.638 local terms energy: -115.582109 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: 5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -795.629673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.629673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.629673 (E_RNA) where: Base-Base interactions energy: -559.684 where: short stacking energy: -237.175 Base-Backbone interact. energy: -0.399 local terms energy: -235.546154 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -68.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -752.856766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.856766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.856766 (E_RNA) where: Base-Base interactions energy: -543.990 where: short stacking energy: -213.963 Base-Backbone interact. energy: -0.551 local terms energy: -208.316038 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -55.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -761.827550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.827550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.827550 (E_RNA) where: Base-Base interactions energy: -556.686 where: short stacking energy: -240.405 Base-Backbone interact. energy: -0.576 local terms energy: -204.565486 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -66.618 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: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -729.831418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.831418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.831418 (E_RNA) where: Base-Base interactions energy: -517.638 where: short stacking energy: -213.767 Base-Backbone interact. energy: -1.185 local terms energy: -211.008225 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -54.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -645.894019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.894019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.894019 (E_RNA) where: Base-Base interactions energy: -440.481 where: short stacking energy: -190.698 Base-Backbone interact. energy: -0.918 local terms energy: -204.494503 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -54.726 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: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -624.329018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.329018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.329018 (E_RNA) where: Base-Base interactions energy: -451.021 where: short stacking energy: -194.498 Base-Backbone interact. energy: -0.577 local terms energy: -172.730448 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -537.472288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.472288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.472288 (E_RNA) where: Base-Base interactions energy: -373.435 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.131 local terms energy: -163.905862 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -522.388531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.388531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.388531 (E_RNA) where: Base-Base interactions energy: -353.576 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.336 local terms energy: -168.477019 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -25.663 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: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -483.265843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.265843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.265843 (E_RNA) where: Base-Base interactions energy: -320.611 where: short stacking energy: -135.538 Base-Backbone interact. energy: -0.847 local terms energy: -161.807928 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -242.308830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.308830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.308830 (E_RNA) where: Base-Base interactions energy: -115.603 where: short stacking energy: -81.828 Base-Backbone interact. energy: -1.508 local terms energy: -125.198017 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -10.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -788.867431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.867431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.867431 (E_RNA) where: Base-Base interactions energy: -558.228 where: short stacking energy: -236.656 Base-Backbone interact. energy: -0.063 local terms energy: -230.576582 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -66.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -752.613875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.613875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.613875 (E_RNA) where: Base-Base interactions energy: -526.760 where: short stacking energy: -223.211 Base-Backbone interact. energy: -0.456 local terms energy: -225.398152 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -63.515 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: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -759.283722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.283722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.283722 (E_RNA) where: Base-Base interactions energy: -539.468 where: short stacking energy: -232.578 Base-Backbone interact. energy: 0.038 local terms energy: -219.853102 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -61.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -729.437026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.437026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.437026 (E_RNA) where: Base-Base interactions energy: -520.276 where: short stacking energy: -226.652 Base-Backbone interact. energy: -1.081 local terms energy: -208.079998 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -58.296 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: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -641.209470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.209470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.209470 (E_RNA) where: Base-Base interactions energy: -450.464 where: short stacking energy: -183.638 Base-Backbone interact. energy: 0.752 local terms energy: -191.498153 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -49.827 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: 484 Temperature: 1.150000 Total energy: -611.720935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.720935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.720935 (E_RNA) where: Base-Base interactions energy: -431.694 where: short stacking energy: -177.415 Base-Backbone interact. energy: -3.025 local terms energy: -177.001236 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -529.432678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.432678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.432678 (E_RNA) where: Base-Base interactions energy: -376.835 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.268 local terms energy: -152.329011 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -19.118 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: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -487.559311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.559311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.559311 (E_RNA) where: Base-Base interactions energy: -349.801 where: short stacking energy: -146.534 Base-Backbone interact. energy: 1.078 local terms energy: -138.836749 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -455.358027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.358027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.358027 (E_RNA) where: Base-Base interactions energy: -309.288 where: short stacking energy: -148.301 Base-Backbone interact. energy: -0.258 local terms energy: -145.812638 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -20.730 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: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -248.939028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.939028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.939028 (E_RNA) where: Base-Base interactions energy: -148.758 where: short stacking energy: -77.013 Base-Backbone interact. energy: 1.875 local terms energy: -102.055789 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: 3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -793.194306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.194306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.194306 (E_RNA) where: Base-Base interactions energy: -556.180 where: short stacking energy: -227.988 Base-Backbone interact. energy: -1.078 local terms energy: -235.936347 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -62.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -762.224196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.224196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.224196 (E_RNA) where: Base-Base interactions energy: -542.999 where: short stacking energy: -230.471 Base-Backbone interact. energy: 1.259 local terms energy: -220.484113 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -59.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -736.495488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.495488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.495488 (E_RNA) where: Base-Base interactions energy: -517.718 where: short stacking energy: -214.312 Base-Backbone interact. energy: -0.498 local terms energy: -218.279115 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -59.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -716.743751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.743751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.743751 (E_RNA) where: Base-Base interactions energy: -521.484 where: short stacking energy: -218.502 Base-Backbone interact. energy: -0.834 local terms energy: -194.425642 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -643.943493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.943493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.943493 (E_RNA) where: Base-Base interactions energy: -450.845 where: short stacking energy: -187.016 Base-Backbone interact. energy: 0.039 local terms energy: -193.137010 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -651.889592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.889592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.889592 (E_RNA) where: Base-Base interactions energy: -462.154 where: short stacking energy: -194.080 Base-Backbone interact. energy: -1.037 local terms energy: -188.698611 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -527.263211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.263211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.263211 (E_RNA) where: Base-Base interactions energy: -362.174 where: short stacking energy: -171.208 Base-Backbone interact. energy: 0.906 local terms energy: -165.995528 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -508.047230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.047230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.047230 (E_RNA) where: Base-Base interactions energy: -366.590 where: short stacking energy: -148.986 Base-Backbone interact. energy: 0.108 local terms energy: -141.566117 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -23.918 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: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -444.473265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.473265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.473265 (E_RNA) where: Base-Base interactions energy: -285.572 where: short stacking energy: -119.915 Base-Backbone interact. energy: -1.264 local terms energy: -157.636690 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -271.065694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.065694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.065694 (E_RNA) where: Base-Base interactions energy: -151.056 where: short stacking energy: -98.791 Base-Backbone interact. energy: -0.151 local terms energy: -119.859163 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -780.387792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.387792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.387792 (E_RNA) where: Base-Base interactions energy: -553.723 where: short stacking energy: -232.431 Base-Backbone interact. energy: -0.446 local terms energy: -226.218943 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -768.615203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.615203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.615203 (E_RNA) where: Base-Base interactions energy: -542.922 where: short stacking energy: -230.101 Base-Backbone interact. energy: -0.023 local terms energy: -225.670278 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -746.365390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.365390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.365390 (E_RNA) where: Base-Base interactions energy: -530.281 where: short stacking energy: -218.340 Base-Backbone interact. energy: -0.990 local terms energy: -215.094233 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -59.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -736.422503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.422503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.422503 (E_RNA) where: Base-Base interactions energy: -512.475 where: short stacking energy: -218.596 Base-Backbone interact. energy: -1.265 local terms energy: -222.683137 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -63.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -636.607972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.607972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.607972 (E_RNA) where: Base-Base interactions energy: -447.173 where: short stacking energy: -193.647 Base-Backbone interact. energy: -0.975 local terms energy: -188.459986 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -46.250 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: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -628.523127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.523127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.523127 (E_RNA) where: Base-Base interactions energy: -448.206 where: short stacking energy: -184.605 Base-Backbone interact. energy: -2.717 local terms energy: -177.600124 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -551.678498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.678498 (E_RNA) where: Base-Base interactions energy: -385.451 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.173 local terms energy: -166.054482 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -518.071809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.071809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.071809 (E_RNA) where: Base-Base interactions energy: -346.880 where: short stacking energy: -160.327 Base-Backbone interact. energy: 0.982 local terms energy: -172.173902 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -34.904 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: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -453.670690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.670690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.670690 (E_RNA) where: Base-Base interactions energy: -296.238 where: short stacking energy: -138.231 Base-Backbone interact. energy: 3.649 local terms energy: -161.081321 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -277.788727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.788727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.788727 (E_RNA) where: Base-Base interactions energy: -151.720 where: short stacking energy: -74.936 Base-Backbone interact. energy: -1.702 local terms energy: -124.366412 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -790.829712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.829712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.829712 (E_RNA) where: Base-Base interactions energy: -546.917 where: short stacking energy: -234.974 Base-Backbone interact. energy: 1.371 local terms energy: -245.283860 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -66.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -772.994375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.994375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.994375 (E_RNA) where: Base-Base interactions energy: -549.008 where: short stacking energy: -244.248 Base-Backbone interact. energy: -1.187 local terms energy: -222.798782 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -756.185808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.185808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.185808 (E_RNA) where: Base-Base interactions energy: -538.137 where: short stacking energy: -230.719 Base-Backbone interact. energy: -0.831 local terms energy: -217.217364 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -66.612 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: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -735.896660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.896660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.896660 (E_RNA) where: Base-Base interactions energy: -530.303 where: short stacking energy: -221.326 Base-Backbone interact. energy: -2.130 local terms energy: -203.462943 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -57.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -633.527103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.527103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.527103 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -196.616 Base-Backbone interact. energy: -0.178 local terms energy: -197.473577 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -48.025 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: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -613.420850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.420850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.420850 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -187.037 Base-Backbone interact. energy: 0.775 local terms energy: -185.094098 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -564.893714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.893714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.893714 (E_RNA) where: Base-Base interactions energy: -399.439 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.895 local terms energy: -164.560018 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -535.096413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.096413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.096413 (E_RNA) where: Base-Base interactions energy: -365.437 where: short stacking energy: -161.257 Base-Backbone interact. energy: 0.289 local terms energy: -169.948674 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -470.893249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.893249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.893249 (E_RNA) where: Base-Base interactions energy: -336.639 where: short stacking energy: -130.895 Base-Backbone interact. energy: 1.164 local terms energy: -135.417626 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -27.593 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: 487 Temperature: 1.350000 Total energy: -304.885946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.885946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.885946 (E_RNA) where: Base-Base interactions energy: -175.072 where: short stacking energy: -96.842 Base-Backbone interact. energy: -1.151 local terms energy: -128.662796 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -9.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -789.708754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.708754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.708754 (E_RNA) where: Base-Base interactions energy: -565.768 where: short stacking energy: -243.047 Base-Backbone interact. energy: -0.350 local terms energy: -223.590692 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -772.086144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.086144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.086144 (E_RNA) where: Base-Base interactions energy: -546.799 where: short stacking energy: -243.348 Base-Backbone interact. energy: -0.771 local terms energy: -224.516535 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -65.236 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: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -754.643242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.643242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.643242 (E_RNA) where: Base-Base interactions energy: -542.696 where: short stacking energy: -213.621 Base-Backbone interact. energy: -0.992 local terms energy: -210.954814 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -62.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -741.143715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.143715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.143715 (E_RNA) where: Base-Base interactions energy: -522.292 where: short stacking energy: -225.534 Base-Backbone interact. energy: -0.757 local terms energy: -218.095068 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -65.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -622.244215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.244215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.244215 (E_RNA) where: Base-Base interactions energy: -442.641 where: short stacking energy: -184.551 Base-Backbone interact. energy: -1.254 local terms energy: -178.349328 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -49.659 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: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -598.774421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.774421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.774421 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -180.875 Base-Backbone interact. energy: 0.935 local terms energy: -163.296498 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -531.841671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.841671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.841671 (E_RNA) where: Base-Base interactions energy: -371.653 where: short stacking energy: -158.307 Base-Backbone interact. energy: 0.148 local terms energy: -160.336708 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -25.703 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: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -529.410087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.410087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.410087 (E_RNA) where: Base-Base interactions energy: -365.645 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.539 local terms energy: -163.225392 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -30.902 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: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -482.362819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.362819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.362819 (E_RNA) where: Base-Base interactions energy: -343.650 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.775 local terms energy: -137.937971 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -30.577 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: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -309.571919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.571919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.571919 (E_RNA) where: Base-Base interactions energy: -184.849 where: short stacking energy: -103.466 Base-Backbone interact. energy: 0.193 local terms energy: -124.915588 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -785.036502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.036502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.036502 (E_RNA) where: Base-Base interactions energy: -563.473 where: short stacking energy: -230.799 Base-Backbone interact. energy: -0.428 local terms energy: -221.134902 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -59.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -779.965275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.965275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.965275 (E_RNA) where: Base-Base interactions energy: -548.768 where: short stacking energy: -236.683 Base-Backbone interact. energy: -0.457 local terms energy: -230.740368 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -744.449697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.449697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.449697 (E_RNA) where: Base-Base interactions energy: -523.167 where: short stacking energy: -217.057 Base-Backbone interact. energy: -0.886 local terms energy: -220.396585 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -62.552 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: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -732.778491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.778491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.778491 (E_RNA) where: Base-Base interactions energy: -515.340 where: short stacking energy: -212.588 Base-Backbone interact. energy: -0.817 local terms energy: -216.621785 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -62.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -619.505720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.505720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.505720 (E_RNA) where: Base-Base interactions energy: -434.630 where: short stacking energy: -190.156 Base-Backbone interact. energy: -0.970 local terms energy: -183.905844 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -615.882759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.882759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.882759 (E_RNA) where: Base-Base interactions energy: -428.261 where: short stacking energy: -182.006 Base-Backbone interact. energy: -1.800 local terms energy: -185.821740 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -563.547146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.547146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.547146 (E_RNA) where: Base-Base interactions energy: -393.613 where: short stacking energy: -184.155 Base-Backbone interact. energy: -0.229 local terms energy: -169.705248 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -43.061 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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -519.480059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.480059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.480059 (E_RNA) where: Base-Base interactions energy: -366.367 where: short stacking energy: -148.050 Base-Backbone interact. energy: 1.446 local terms energy: -154.558750 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -448.029189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.029189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.029189 (E_RNA) where: Base-Base interactions energy: -300.045 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.696 local terms energy: -147.287619 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -20.935 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: 489 Temperature: 1.350000 Total energy: -299.724115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.724115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.724115 (E_RNA) where: Base-Base interactions energy: -172.158 where: short stacking energy: -88.372 Base-Backbone interact. energy: -0.029 local terms energy: -127.536668 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -787.156154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.156154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.156154 (E_RNA) where: Base-Base interactions energy: -559.991 where: short stacking energy: -223.617 Base-Backbone interact. energy: -0.628 local terms energy: -226.536949 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -777.236156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.236156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.236156 (E_RNA) where: Base-Base interactions energy: -552.419 where: short stacking energy: -224.608 Base-Backbone interact. energy: -0.568 local terms energy: -224.249177 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -71.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -759.300602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.300602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.300602 (E_RNA) where: Base-Base interactions energy: -548.076 where: short stacking energy: -223.830 Base-Backbone interact. energy: -0.524 local terms energy: -210.700299 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -61.308 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: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -738.980966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.980966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.980966 (E_RNA) where: Base-Base interactions energy: -529.830 where: short stacking energy: -221.838 Base-Backbone interact. energy: -0.358 local terms energy: -208.793507 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -63.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -637.579869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.579869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.579869 (E_RNA) where: Base-Base interactions energy: -448.818 where: short stacking energy: -201.249 Base-Backbone interact. energy: -0.554 local terms energy: -188.208239 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -610.650663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.650663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.650663 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -173.261 Base-Backbone interact. energy: -2.157 local terms energy: -197.306671 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -508.601312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.601312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.601312 (E_RNA) where: Base-Base interactions energy: -338.738 where: short stacking energy: -144.546 Base-Backbone interact. energy: -2.572 local terms energy: -167.290652 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -514.122818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.122818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.122818 (E_RNA) where: Base-Base interactions energy: -356.617 where: short stacking energy: -150.562 Base-Backbone interact. energy: -1.160 local terms energy: -156.345921 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -19.554 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: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -473.890706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.890706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.890706 (E_RNA) where: Base-Base interactions energy: -315.580 where: short stacking energy: -149.791 Base-Backbone interact. energy: 1.018 local terms energy: -159.329048 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -311.733568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.733568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.733568 (E_RNA) where: Base-Base interactions energy: -188.239 where: short stacking energy: -91.956 Base-Backbone interact. energy: -0.131 local terms energy: -123.363512 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -18.537 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: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -799.086072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.086072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.086072 (E_RNA) where: Base-Base interactions energy: -578.990 where: short stacking energy: -241.453 Base-Backbone interact. energy: -0.513 local terms energy: -219.583024 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -64.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -783.054798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.054798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.054798 (E_RNA) where: Base-Base interactions energy: -556.407 where: short stacking energy: -234.369 Base-Backbone interact. energy: -0.225 local terms energy: -226.422885 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -68.792 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: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -757.582044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.582044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.582044 (E_RNA) where: Base-Base interactions energy: -526.775 where: short stacking energy: -215.397 Base-Backbone interact. energy: -0.786 local terms energy: -230.021894 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -64.462 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: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -741.333053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.333053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.333053 (E_RNA) where: Base-Base interactions energy: -530.441 where: short stacking energy: -222.760 Base-Backbone interact. energy: -1.063 local terms energy: -209.828625 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -607.679103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.679103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.679103 (E_RNA) where: Base-Base interactions energy: -415.233 where: short stacking energy: -188.631 Base-Backbone interact. energy: 0.325 local terms energy: -192.770706 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -629.563140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.563140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.563140 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -178.053 Base-Backbone interact. energy: 1.702 local terms energy: -189.955502 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -526.962931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.962931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.962931 (E_RNA) where: Base-Base interactions energy: -369.109 where: short stacking energy: -146.292 Base-Backbone interact. energy: -1.248 local terms energy: -156.605509 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -28.252 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: 491 Temperature: 1.250000 Total energy: -536.947016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.947016 (E_RNA) where: Base-Base interactions energy: -360.957 where: short stacking energy: -167.634 Base-Backbone interact. energy: -1.246 local terms energy: -174.744643 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -474.713249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.713249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.713249 (E_RNA) where: Base-Base interactions energy: -318.361 where: short stacking energy: -137.079 Base-Backbone interact. energy: -0.564 local terms energy: -155.788732 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -27.686 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: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -298.635667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.635667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.635667 (E_RNA) where: Base-Base interactions energy: -165.539 where: short stacking energy: -99.913 Base-Backbone interact. energy: -0.681 local terms energy: -132.415269 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -778.790349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.790349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.790349 (E_RNA) where: Base-Base interactions energy: -565.595 where: short stacking energy: -232.620 Base-Backbone interact. energy: -0.287 local terms energy: -212.908020 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -61.712 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: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -769.798038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.798038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.798038 (E_RNA) where: Base-Base interactions energy: -553.927 where: short stacking energy: -234.443 Base-Backbone interact. energy: -0.705 local terms energy: -215.165703 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -61.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -758.664037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.664037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.664037 (E_RNA) where: Base-Base interactions energy: -543.571 where: short stacking energy: -219.062 Base-Backbone interact. energy: -0.420 local terms energy: -214.673723 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -61.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -743.331709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.331709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.331709 (E_RNA) where: Base-Base interactions energy: -534.808 where: short stacking energy: -213.440 Base-Backbone interact. energy: -0.328 local terms energy: -208.195292 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -63.761 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: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -634.747450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.747450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.747450 (E_RNA) where: Base-Base interactions energy: -446.620 where: short stacking energy: -173.696 Base-Backbone interact. energy: -3.079 local terms energy: -185.049113 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -45.474 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: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -622.584228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.584228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.584228 (E_RNA) where: Base-Base interactions energy: -433.851 where: short stacking energy: -191.779 Base-Backbone interact. energy: 1.255 local terms energy: -189.988130 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -47.042 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: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -548.647059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.647059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.647059 (E_RNA) where: Base-Base interactions energy: -386.382 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.663 local terms energy: -161.601513 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -515.251180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.251180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.251180 (E_RNA) where: Base-Base interactions energy: -371.360 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.160 local terms energy: -143.731152 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -21.332 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: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -466.243690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.243690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.243690 (E_RNA) where: Base-Base interactions energy: -322.641 where: short stacking energy: -145.539 Base-Backbone interact. energy: -1.214 local terms energy: -142.388862 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -318.055865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.055865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.055865 (E_RNA) where: Base-Base interactions energy: -180.620 where: short stacking energy: -91.790 Base-Backbone interact. energy: -0.801 local terms energy: -136.634542 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -787.999727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.999727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.999727 (E_RNA) where: Base-Base interactions energy: -559.950 where: short stacking energy: -229.127 Base-Backbone interact. energy: -0.671 local terms energy: -227.378544 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -62.514 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: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -774.238441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.238441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.238441 (E_RNA) where: Base-Base interactions energy: -552.509 where: short stacking energy: -223.650 Base-Backbone interact. energy: -0.187 local terms energy: -221.542838 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -61.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -759.874473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.874473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.874473 (E_RNA) where: Base-Base interactions energy: -550.209 where: short stacking energy: -227.779 Base-Backbone interact. energy: -0.346 local terms energy: -209.319801 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -731.231481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.231481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.231481 (E_RNA) where: Base-Base interactions energy: -519.401 where: short stacking energy: -228.272 Base-Backbone interact. energy: -0.767 local terms energy: -211.063083 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -662.227618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.227618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.227618 (E_RNA) where: Base-Base interactions energy: -457.659 where: short stacking energy: -199.932 Base-Backbone interact. energy: -1.426 local terms energy: -203.143155 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -620.527981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.527981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.527981 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -183.205 Base-Backbone interact. energy: 1.529 local terms energy: -187.038229 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -44.268 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: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -555.763261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.763261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.763261 (E_RNA) where: Base-Base interactions energy: -373.525 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.989 local terms energy: -181.250064 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -46.779 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: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -522.039244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.039244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.039244 (E_RNA) where: Base-Base interactions energy: -366.241 where: short stacking energy: -155.495 Base-Backbone interact. energy: 3.320 local terms energy: -159.118460 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -464.293388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.293388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.293388 (E_RNA) where: Base-Base interactions energy: -316.352 where: short stacking energy: -142.827 Base-Backbone interact. energy: 1.212 local terms energy: -149.153082 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -311.086885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.086885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.086885 (E_RNA) where: Base-Base interactions energy: -167.531 where: short stacking energy: -93.394 Base-Backbone interact. energy: -0.378 local terms energy: -143.178177 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -9.336 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: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -780.444102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.444102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.444102 (E_RNA) where: Base-Base interactions energy: -571.806 where: short stacking energy: -238.017 Base-Backbone interact. energy: -0.543 local terms energy: -208.094847 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -770.323719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.323719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.323719 (E_RNA) where: Base-Base interactions energy: -553.811 where: short stacking energy: -217.130 Base-Backbone interact. energy: -0.690 local terms energy: -215.822536 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -67.310 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: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -744.935337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.935337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.935337 (E_RNA) where: Base-Base interactions energy: -525.000 where: short stacking energy: -224.173 Base-Backbone interact. energy: -1.103 local terms energy: -218.832520 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -61.769 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: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -739.618326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.618326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.618326 (E_RNA) where: Base-Base interactions energy: -542.696 where: short stacking energy: -218.627 Base-Backbone interact. energy: -0.712 local terms energy: -196.210367 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -652.348956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.348956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.348956 (E_RNA) where: Base-Base interactions energy: -459.433 where: short stacking energy: -196.824 Base-Backbone interact. energy: -0.439 local terms energy: -192.477532 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -627.932995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.932995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.932995 (E_RNA) where: Base-Base interactions energy: -446.276 where: short stacking energy: -200.374 Base-Backbone interact. energy: -1.908 local terms energy: -179.748721 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -566.902629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.902629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.902629 (E_RNA) where: Base-Base interactions energy: -391.145 where: short stacking energy: -177.234 Base-Backbone interact. energy: -0.163 local terms energy: -175.595217 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -47.253 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: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -518.067106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.067106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.067106 (E_RNA) where: Base-Base interactions energy: -363.378 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.172 local terms energy: -154.517678 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -32.406 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: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -471.887642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.887642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.887642 (E_RNA) where: Base-Base interactions energy: -309.882 where: short stacking energy: -153.624 Base-Backbone interact. energy: 0.104 local terms energy: -162.109067 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -33.825 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: 494 Temperature: 1.350000 Total energy: -309.977084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.977084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.977084 (E_RNA) where: Base-Base interactions energy: -181.080 where: short stacking energy: -95.709 Base-Backbone interact. energy: 0.172 local terms energy: -129.069285 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -775.720272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.720272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.720272 (E_RNA) where: Base-Base interactions energy: -564.099 where: short stacking energy: -243.253 Base-Backbone interact. energy: -0.091 local terms energy: -211.530168 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -66.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -773.114620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.114620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.114620 (E_RNA) where: Base-Base interactions energy: -541.433 where: short stacking energy: -229.902 Base-Backbone interact. energy: -1.043 local terms energy: -230.638261 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -66.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -765.980904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.980904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.980904 (E_RNA) where: Base-Base interactions energy: -548.320 where: short stacking energy: -226.415 Base-Backbone interact. energy: -0.619 local terms energy: -217.041187 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -64.338 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: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -738.153595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.153595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.153595 (E_RNA) where: Base-Base interactions energy: -525.244 where: short stacking energy: -218.192 Base-Backbone interact. energy: -1.221 local terms energy: -211.688854 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -61.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -639.233445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.233445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.233445 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -197.575 Base-Backbone interact. energy: -0.612 local terms energy: -194.554195 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -585.411975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.411975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.411975 (E_RNA) where: Base-Base interactions energy: -411.553 where: short stacking energy: -174.501 Base-Backbone interact. energy: -1.321 local terms energy: -172.538812 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -616.289010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.289010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.289010 (E_RNA) where: Base-Base interactions energy: -435.060 where: short stacking energy: -186.036 Base-Backbone interact. energy: -1.265 local terms energy: -179.963942 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -45.102 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: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -466.946202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.946202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.946202 (E_RNA) where: Base-Base interactions energy: -309.771 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.285 local terms energy: -156.890383 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -498.948972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.948972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.948972 (E_RNA) where: Base-Base interactions energy: -351.198 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.839 local terms energy: -146.911820 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -288.309951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.309951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.309951 (E_RNA) where: Base-Base interactions energy: -171.771 where: short stacking energy: -97.478 Base-Backbone interact. energy: -0.847 local terms energy: -115.692236 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -8.964 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: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -783.154268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.154268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.154268 (E_RNA) where: Base-Base interactions energy: -560.752 where: short stacking energy: -234.955 Base-Backbone interact. energy: -0.331 local terms energy: -222.071118 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -62.509 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: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -754.907304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.907304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.907304 (E_RNA) where: Base-Base interactions energy: -533.329 where: short stacking energy: -228.648 Base-Backbone interact. energy: -0.275 local terms energy: -221.303177 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -738.586303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.586303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.586303 (E_RNA) where: Base-Base interactions energy: -531.417 where: short stacking energy: -225.969 Base-Backbone interact. energy: -0.768 local terms energy: -206.401517 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -61.925 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: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -752.464474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.464474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.464474 (E_RNA) where: Base-Base interactions energy: -541.400 where: short stacking energy: -220.239 Base-Backbone interact. energy: -0.049 local terms energy: -211.015244 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -63.791 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: 496 Temperature: 1.100000 Total energy: -655.550622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.550622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.550622 (E_RNA) where: Base-Base interactions energy: -461.247 where: short stacking energy: -199.664 Base-Backbone interact. energy: -1.374 local terms energy: -192.930004 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -54.286 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: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -581.190384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.190384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190384 (E_RNA) where: Base-Base interactions energy: -405.984 where: short stacking energy: -181.007 Base-Backbone interact. energy: -1.669 local terms energy: -173.537769 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -41.603 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: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -598.949333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.949333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.949333 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.954 local terms energy: -177.298062 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -39.231 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: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -476.619163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.619163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.619163 (E_RNA) where: Base-Base interactions energy: -317.594 where: short stacking energy: -145.061 Base-Backbone interact. energy: -0.972 local terms energy: -158.053163 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -26.465 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: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -500.930423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.930423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.930423 (E_RNA) where: Base-Base interactions energy: -340.179 where: short stacking energy: -136.959 Base-Backbone interact. energy: -0.468 local terms energy: -160.282917 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -295.658852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.658852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.658852 (E_RNA) where: Base-Base interactions energy: -177.741 where: short stacking energy: -90.546 Base-Backbone interact. energy: -1.931 local terms energy: -115.986824 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -786.748626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.748626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.748626 (E_RNA) where: Base-Base interactions energy: -556.182 where: short stacking energy: -235.151 Base-Backbone interact. energy: -1.191 local terms energy: -229.376438 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -67.592 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: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -759.484906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.484906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.484906 (E_RNA) where: Base-Base interactions energy: -547.762 where: short stacking energy: -210.596 Base-Backbone interact. energy: -0.938 local terms energy: -210.785700 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -61.242 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: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -757.278665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.278665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.278665 (E_RNA) where: Base-Base interactions energy: -536.127 where: short stacking energy: -215.612 Base-Backbone interact. energy: -0.389 local terms energy: -220.763310 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -60.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -680.382998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.382998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.382998 (E_RNA) where: Base-Base interactions energy: -482.583 where: short stacking energy: -202.786 Base-Backbone interact. energy: 0.956 local terms energy: -198.756264 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -716.187096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.187096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.187096 (E_RNA) where: Base-Base interactions energy: -497.805 where: short stacking energy: -213.734 Base-Backbone interact. energy: 0.157 local terms energy: -218.539107 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -62.631 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: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -622.735667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.735667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.735667 (E_RNA) where: Base-Base interactions energy: -449.889 where: short stacking energy: -176.458 Base-Backbone interact. energy: 0.402 local terms energy: -173.248827 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -575.222885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.222885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222885 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -160.911 Base-Backbone interact. energy: 0.058 local terms energy: -177.452130 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -38.785 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: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -502.137980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.137980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.137980 (E_RNA) where: Base-Base interactions energy: -345.928 where: short stacking energy: -145.839 Base-Backbone interact. energy: 1.773 local terms energy: -157.983057 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -27.746 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: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -471.200980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.200980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.200980 (E_RNA) where: Base-Base interactions energy: -308.294 where: short stacking energy: -145.664 Base-Backbone interact. energy: -1.082 local terms energy: -161.824870 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -300.043468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.043468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.043468 (E_RNA) where: Base-Base interactions energy: -171.129 where: short stacking energy: -89.875 Base-Backbone interact. energy: 0.841 local terms energy: -129.755192 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -783.926790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.926790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.926790 (E_RNA) where: Base-Base interactions energy: -557.955 where: short stacking energy: -242.369 Base-Backbone interact. energy: -0.159 local terms energy: -225.812705 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -774.735087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.735087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.735087 (E_RNA) where: Base-Base interactions energy: -558.200 where: short stacking energy: -218.637 Base-Backbone interact. energy: -0.211 local terms energy: -216.324353 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -67.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -738.729356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.729356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.729356 (E_RNA) where: Base-Base interactions energy: -521.118 where: short stacking energy: -207.319 Base-Backbone interact. energy: -0.399 local terms energy: -217.212623 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -58.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -655.037659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.037659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.037659 (E_RNA) where: Base-Base interactions energy: -466.129 where: short stacking energy: -187.822 Base-Backbone interact. energy: 0.340 local terms energy: -189.248816 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -710.668911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.668911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.668911 (E_RNA) where: Base-Base interactions energy: -504.748 where: short stacking energy: -216.876 Base-Backbone interact. energy: -1.113 local terms energy: -204.808251 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -63.101 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: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -613.394823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.394823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.394823 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -165.567 Base-Backbone interact. energy: -1.724 local terms energy: -182.712360 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -572.774441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.774441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.774441 (E_RNA) where: Base-Base interactions energy: -404.112 where: short stacking energy: -187.178 Base-Backbone interact. energy: -1.690 local terms energy: -166.973087 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -525.508561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.508561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.508561 (E_RNA) where: Base-Base interactions energy: -365.925 where: short stacking energy: -154.832 Base-Backbone interact. energy: -2.067 local terms energy: -157.516206 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -471.165205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.165205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.165205 (E_RNA) where: Base-Base interactions energy: -311.153 where: short stacking energy: -141.726 Base-Backbone interact. energy: -0.618 local terms energy: -159.394014 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -36.255 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: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -348.714757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.714757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.714757 (E_RNA) where: Base-Base interactions energy: -206.195 where: short stacking energy: -97.160 Base-Backbone interact. energy: -1.254 local terms energy: -141.265838 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -17.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -782.241146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.241146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.241146 (E_RNA) where: Base-Base interactions energy: -549.807 where: short stacking energy: -232.445 Base-Backbone interact. energy: -0.205 local terms energy: -232.228989 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -63.522 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: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -766.299107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.299107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.299107 (E_RNA) where: Base-Base interactions energy: -548.693 where: short stacking energy: -221.584 Base-Backbone interact. energy: -0.243 local terms energy: -217.362849 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -61.975 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: 499 Temperature: 1.000000 Total energy: -757.289460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.289460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.289460 (E_RNA) where: Base-Base interactions energy: -546.369 where: short stacking energy: -235.597 Base-Backbone interact. energy: -0.439 local terms energy: -210.482046 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -67.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -731.041192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.041192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.041192 (E_RNA) where: Base-Base interactions energy: -526.437 where: short stacking energy: -213.450 Base-Backbone interact. energy: -0.926 local terms energy: -203.678635 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -57.558 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: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -645.539900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.539900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.539900 (E_RNA) where: Base-Base interactions energy: -453.108 where: short stacking energy: -197.627 Base-Backbone interact. energy: -0.938 local terms energy: -191.493976 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -610.875703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.875703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.875703 (E_RNA) where: Base-Base interactions energy: -434.058 where: short stacking energy: -179.640 Base-Backbone interact. energy: -0.261 local terms energy: -176.556887 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -567.269521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.269521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.269521 (E_RNA) where: Base-Base interactions energy: -388.522 where: short stacking energy: -166.519 Base-Backbone interact. energy: 0.553 local terms energy: -179.300341 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -45.251 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: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -506.641509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.641509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.641509 (E_RNA) where: Base-Base interactions energy: -344.939 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.455 local terms energy: -161.247717 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -32.129 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: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -473.169740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.169740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.169740 (E_RNA) where: Base-Base interactions energy: -312.362 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.554 local terms energy: -160.252976 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -16.231 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: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -372.065060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.065060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.065060 (E_RNA) where: Base-Base interactions energy: -234.547 where: short stacking energy: -98.939 Base-Backbone interact. energy: -0.639 local terms energy: -136.879577 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -15.585 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: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -787.205416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.205416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.205416 (E_RNA) where: Base-Base interactions energy: -553.255 where: short stacking energy: -223.812 Base-Backbone interact. energy: -0.943 local terms energy: -233.006964 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -64.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -767.500966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.500966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.500966 (E_RNA) where: Base-Base interactions energy: -558.781 where: short stacking energy: -239.309 Base-Backbone interact. energy: 0.884 local terms energy: -209.603757 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -63.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -754.347815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.347815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.347815 (E_RNA) where: Base-Base interactions energy: -535.412 where: short stacking energy: -218.212 Base-Backbone interact. energy: -0.666 local terms energy: -218.270067 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -64.740 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: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -730.748619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.748619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.748619 (E_RNA) where: Base-Base interactions energy: -517.656 where: short stacking energy: -218.810 Base-Backbone interact. energy: -0.980 local terms energy: -212.112825 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -58.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -641.484814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.484814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.484814 (E_RNA) where: Base-Base interactions energy: -442.103 where: short stacking energy: -211.924 Base-Backbone interact. energy: -0.133 local terms energy: -199.248750 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -54.794 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: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -636.834196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.834196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.834196 (E_RNA) where: Base-Base interactions energy: -454.316 where: short stacking energy: -192.086 Base-Backbone interact. energy: -1.262 local terms energy: -181.255880 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -47.286 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: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -550.123862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.123862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.123862 (E_RNA) where: Base-Base interactions energy: -388.023 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.453 local terms energy: -161.648180 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -529.939051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.939051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.939051 (E_RNA) where: Base-Base interactions energy: -370.012 where: short stacking energy: -162.560 Base-Backbone interact. energy: -1.330 local terms energy: -158.597009 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -474.979885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.979885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.979885 (E_RNA) where: Base-Base interactions energy: -327.791 where: short stacking energy: -141.129 Base-Backbone interact. energy: 0.482 local terms energy: -147.670469 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -23.509 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: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -346.572257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.572257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.572257 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -93.011 Base-Backbone interact. energy: -0.472 local terms energy: -131.603561 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -15.606 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: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -786.472924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.472924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.472924 (E_RNA) where: Base-Base interactions energy: -557.964 where: short stacking energy: -219.493 Base-Backbone interact. energy: 0.467 local terms energy: -228.975857 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -64.650 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: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -771.473970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.473970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.473970 (E_RNA) where: Base-Base interactions energy: -554.102 where: short stacking energy: -227.833 Base-Backbone interact. energy: -0.632 local terms energy: -216.740213 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -756.991077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.991077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.991077 (E_RNA) where: Base-Base interactions energy: -557.667 where: short stacking energy: -241.084 Base-Backbone interact. energy: -0.216 local terms energy: -199.107523 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -66.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -725.269567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.269567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.269567 (E_RNA) where: Base-Base interactions energy: -523.971 where: short stacking energy: -225.228 Base-Backbone interact. energy: -1.057 local terms energy: -200.241417 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -62.048 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: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -642.122109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.122109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.122109 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -174.467 Base-Backbone interact. energy: -1.192 local terms energy: -197.118528 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -605.827940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.827940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.827940 (E_RNA) where: Base-Base interactions energy: -427.083 where: short stacking energy: -182.170 Base-Backbone interact. energy: -1.291 local terms energy: -177.454342 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -42.617 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: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -561.188882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.188882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188882 (E_RNA) where: Base-Base interactions energy: -388.064 where: short stacking energy: -169.054 Base-Backbone interact. energy: -1.392 local terms energy: -171.732528 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -518.462408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.462408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.462408 (E_RNA) where: Base-Base interactions energy: -355.332 where: short stacking energy: -139.091 Base-Backbone interact. energy: 5.345 local terms energy: -168.475890 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -472.055766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.055766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.055766 (E_RNA) where: Base-Base interactions energy: -326.574 where: short stacking energy: -152.165 Base-Backbone interact. energy: 3.415 local terms energy: -148.896601 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -22.224 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: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -328.622980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.622980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.622980 (E_RNA) where: Base-Base interactions energy: -197.525 where: short stacking energy: -94.093 Base-Backbone interact. energy: -0.412 local terms energy: -130.686359 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -8.133 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 32075847 moves confirmed later: 35956438 all moves confirmed: 68032285 percent of confirmed moves: 8.504036 current total energy: -735.102660 recalc. total energy: -735.102660 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 38986654 moves confirmed later: 44844415 all moves confirmed: 83831069 percent of confirmed moves: 10.478884 current total energy: -698.638500 recalc. total energy: -698.638500 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 24871924 moves confirmed later: 26233438 all moves confirmed: 51105362 percent of confirmed moves: 6.388170 current total energy: -709.643589 recalc. total energy: -709.643589 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 25710243 moves confirmed later: 27293168 all moves confirmed: 53003411 percent of confirmed moves: 6.625426 current total energy: -672.975035 recalc. total energy: -672.975035 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 33233429 moves confirmed later: 37112664 all moves confirmed: 70346093 percent of confirmed moves: 8.793262 current total energy: -560.765654 recalc. total energy: -560.765654 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 33469122 moves confirmed later: 37312667 all moves confirmed: 70781789 percent of confirmed moves: 8.847724 current total energy: -561.296639 recalc. total energy: -561.296639 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 39038467 moves confirmed later: 45204406 all moves confirmed: 84242873 percent of confirmed moves: 10.530359 current total energy: -465.361969 recalc. total energy: -465.361969 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 46817085 moves confirmed later: 55220601 all moves confirmed: 102037686 percent of confirmed moves: 12.754711 current total energy: -447.561855 recalc. total energy: -447.561855 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 50604030 moves confirmed later: 60283256 all moves confirmed: 110887286 percent of confirmed moves: 13.860911 current total energy: -387.895468 recalc. total energy: -387.895468 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 45552394 moves confirmed later: 53671487 all moves confirmed: 99223881 percent of confirmed moves: 12.402985 current total energy: -228.981157 recalc. total energy: -228.981157 out arg RESULTS//1/rep19-c9b2d7b6_01 Time of doing 8000000 iterations: 9079.470 seconds